GENERAL INFO
| Title: | /noDisp/complexes sin-scnauph3 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15345 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | C 1 H 3 Au 1 N 1 P 1 S 1 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | CS | NOp | 2 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -970.014980793 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -970.0149808 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.8419 | 9.5585 | 0.0000 | 10.3017 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -56.9072 | -74.6356 | -62.3784 | -7.6144 | 0.0000 | 0.0000 |
Report data
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