GENERAL INFO
| Title: | /noDisp/complexes sin-spdph3 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15288 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | H 3 P 1 Pd 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: | -869.244532143 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -869.2445321 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 9.4499 | -0.0002 | 0.0011 | 9.4499 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -111.3569 | -71.7509 | -71.7513 | -0.0073 | 0.0120 | -0.0005 |
Report data
This HTML file
