GENERAL INFO
| Title: | /noDisp/complexes sin-nchmosh3 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15522 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | C 1 H 4 Mo 1 N 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: | -1357.83644762 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1357.8364476 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.2419 | -0.0008 | -3.5683 | 4.8211 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -38.8311 | -68.3741 | -57.6339 | -0.0199 | -5.8860 | -0.0004 |
Report data
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