GENERAL INFO
| Title: | /noDisp/complexes sin-scnrhh2o5 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15330 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | C 1 H 10 N 1 O 5 Rh 1 S 1 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 2 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -983.165866253 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -983.1658663 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 7.3742 | -0.3511 | -0.1177 | 7.3835 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -46.6924 | -43.1776 | -40.3479 | -1.7298 | 0.7115 | -0.9426 |
Report data
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