GENERAL INFO
| Title: | /noDisp/complexes sin-snbnh24 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15291 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | H 8 N 4 Nb 1 S 1 |
| 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: | -679.204373215 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -679.2043732 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.5884 | 0.0015 | 0.1307 | 3.5908 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -85.1273 | -69.9297 | -71.7345 | 0.0054 | 0.2672 | 0.0031 |
Report data
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