GENERAL INFO
| Title: | /noDisp/complexes sin-hrush4 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15561 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | H 5 Ru 1 S 4 |
| 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: | -1690.84618915 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1690.8461892 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.1511 | -0.1698 | -2.5286 | 2.5388 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -86.0341 | -91.3996 | -103.2265 | 0.2003 | 2.4112 | -0.3745 |
Report data
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