GENERAL INFO
| Title: | /water/ligands aq-ncsb3lyp |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/14924 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | C 1 N 1 S 1 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
Full point group
| Full point group | CS | NOp | 2 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | UFF |
| Solvent | Water |
| Eps= 78.355300 | |
| Eps(inf)= 1.777849 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -491.204185260 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -491.2041853 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.2709 | -2.0911 | 0.0000 | 2.1086 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -28.8066 | -41.0231 | -28.6558 | -1.4530 | 0.0000 | 0.0000 |
Report data
This HTML file
