GENERAL INFO
| Title: | /noDisp/complexes sin-h2szncl3_newfix2 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15079 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | H 2 Cl 3 S 1 Zn 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: | -2007.39110617 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2007.3911062 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.4727 | -0.1721 | 2.3039 | 4.1710 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -80.9806 | -88.0530 | -82.8429 | -0.4291 | 7.2156 | -0.4800 |
Report data
This HTML file
