GENERAL INFO
| Title: | /noDisp/complexes sin-bpinmosh3 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15266 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | C 2 H 7 B 1 Mo 1 O 2 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: | -1518.64814333 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1518.6481433 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.9393 | -0.5120 | -0.8468 | 2.1772 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -77.2900 | -97.2641 | -93.0423 | -1.9983 | -0.4756 | -1.7646 |
Report data
This HTML file
