GENERAL INFO
| Title: | /noDisp/complexes sin-nhcmosh3 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15453 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | C 3 H 7 Mo 1 N 2 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: | -1490.65892644 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1490.6589264 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -5.8130 | 0.3382 | 1.4761 | 6.0070 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -49.9293 | -70.7935 | -88.7417 | -1.0465 | -0.6833 | 1.8156 |
Report data
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