GENERAL INFO
| Title: | /noDisp/complexes sin-imosh3 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15545 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | H 3 I 1 Mo 1 S 3 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1276.11625486 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1276.1162549 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.6925 | -0.5694 | -0.0011 | 1.7857 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -79.0432 | -82.5009 | -89.5666 | -1.3258 | -0.0050 | -0.0005 |
Report data
This HTML file
