GENERAL INFO
| Title: | /noDisp/complexes sin-fenilrush4 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15625 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | C 6 H 9 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: | -1921.89346634 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1921.8934663 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 6.4027 | -0.1051 | -0.1338 | 6.4050 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -156.5756 | -122.9750 | -124.8090 | 0.3952 | -0.7759 | -0.4034 |
Report data
This HTML file
