The first two tables show atomic properties, the last two table show the properties of the molecular bonds. When the bond orders are negative it means the bond is antibonding.
|
Atom
|
X | Y | Z |
| N1 | 1.220 | 1.885 | 0.114 |
| C2 | 1.244 | 0.464 | 0.434 |
| H3 | 1.190 | 0.352 | 1.524 |
| C4 | 0.026 | -0.261 | -0.189 |
| C5 | -1.298 | 0.249 | 0.385 |
| S6 | -2.705 | -0.602 | -0.436 |
| C7 | -4.096 | 0.256 | 0.381 |
| C8 | 2.527 | -0.235 | -0.029 |
| O9 | 3.281 | 0.182 | -0.884 |
| O10 | 2.734 | -1.409 | 0.617 |
| H11 | 1.909 | 2.391 | 0.664 |
| H12 | 1.472 | 2.023 | -0.863 |
| H13 | 0.044 | -0.105 | -1.276 |
| H14 | 0.119 | -1.338 | -0.015 |
| H15 | -1.343 | 0.052 | 1.463 |
| H16 | -1.382 | 1.328 | 0.226 |
| H17 | -4.090 | 0.081 | 1.461 |
| H18 | -4.070 | 1.331 | 0.180 |
| H19 | -5.016 | -0.158 | -0.037 |
| H20 | 3.542 | -1.807 | 0.247 |
| Atom | Electrostatic | Mulliken | Löwdin | Lewis Acid | Lewis Base |
| N1 | -0.912 | -0.683 | -0.393 | 0.036 | -0.003 |
| C2 | 0.214 | -0.027 | -0.022 | -0.009 | 0.005 |
| H3 | 0.058 | 0.158 | 0.110 | 0.055 | 0.009 |
| C4 | -0.054 | -0.237 | -0.171 | 0.017 | -0.009 |
| C5 | -0.167 | -0.365 | -0.266 | 0.000 | 0.005 |
| S6 | -0.229 | 0.112 | 0.089 | 0.031 | 0.637 |
| C7 | -0.266 | -0.492 | -0.389 | 0.012 | 0.013 |
| C8 | 0.646 | 0.750 | 0.294 | 0.341 | -0.003 |
| O9 | -0.544 | -0.576 | -0.349 | 0.244 | 0.028 |
| O10 | -0.630 | -0.617 | -0.300 | 0.105 | 0.004 |
| H11 | 0.347 | 0.278 | 0.183 | 0.019 | 0.017 |
| H12 | 0.358 | 0.289 | 0.184 | 0.015 | 0.008 |
| H13 | 0.077 | 0.142 | 0.105 | 0.017 | 0.011 |
| H14 | 0.054 | 0.155 | 0.110 | 0.012 | 0.012 |
| H15 | 0.115 | 0.135 | 0.099 | 0.010 | 0.051 |
| H16 | 0.134 | 0.173 | 0.116 | 0.010 | 0.047 |
| H17 | 0.101 | 0.141 | 0.108 | 0.009 | 0.057 |
| H18 | 0.102 | 0.143 | 0.109 | 0.009 | 0.057 |
| H19 | 0.156 | 0.150 | 0.124 | 0.018 | 0.040 |
| H20 | 0.440 | 0.372 | 0.257 | 0.048 | 0.012 |
| Bond | Distance | Bond Order | Mulliken Overlap |
| N1-C2 | 1.457 | 0.977 | 0.293 |
| C2-H3 | 1.097 | 0.958 | 0.412 |
| C2-C4 | 1.549 | 0.953 | 0.322 |
| C4-C5 | 1.530 | 0.969 | 0.326 |
| C5-S6 | 1.838 | 0.958 | 0.243 |
| C2-C8 | 1.532 | 0.922 | 0.349 |
| N1-H11 | 1.017 | 0.907 | 0.364 |
| N1-H12 | 1.018 | 0.895 | 0.358 |
| C4-H13 | 1.098 | 0.963 | 0.406 |
| C4-H14 | 1.095 | 0.963 | 0.411 |
| C5-H15 | 1.097 | 0.959 | 0.392 |
| C5-H16 | 1.093 | 0.947 | 0.396 |
| S6-C7 | 1.827 | 0.949 | 0.232 |
| C8-O9 | 1.214 | 1.833 | 0.593 |
| C8-O10 | 1.356 | 0.974 | 0.247 |
| O9-O10 | 2.254 | 0.063 | -0.084 |
| C7-H17 | 1.094 | 0.960 | 0.388 |
| C7-H18 | 1.094 | 0.959 | 0.389 |
| C7-H19 | 1.093 | 0.966 | 0.395 |
| O10-H20 | 0.973 | 0.839 | 0.296 |
| Property | Value (Atomic Units) |
| DFTEnergy | -800.2759562426 |
| Charge | 0 |
| Multiplicity | 1 |
| NAlphaOrbitals | 40 |
| NBetaOrbitals | 40 |
| HFEnergy | -797.4655304293 |
| ElectronAffinity | -0,0802004625 |
| Hardness | -0,1950413004 |