GENERAL INFO
| Title: | /noDisp/complexes sin-fmosh3 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15615 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | H 3 F 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: | -1364.54890098 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1364.548901 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.1085 | -0.0003 | -2.0052 | 2.0081 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -66.4045 | -73.5549 | -69.0358 | -0.0038 | 1.6043 | -0.0051 |
Report data
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