GENERAL INFO
| Title: | /noDisp/complexes sin-ncsoso3 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15497 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | C 1 N 1 O 3 Os 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: | -807.083301612 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -807.0833016 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -6.1072 | -0.3303 | 1.4390 | 6.2832 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -28.8669 | -60.0419 | -58.3938 | 1.6870 | -7.3711 | -0.3981 |
Report data
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