GENERAL INFO
| Title: | /noDisp/complexes sin-hemosh3 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15212 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | H 3 He 1 Mo 1 S 3 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1267.24410084 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1267.2441008 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0029 | -2.0164 | 1.3047 | 2.4017 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -55.5272 | -46.7680 | -53.2477 | -0.0153 | 0.0039 | -1.9264 |
Report data
This HTML file
