GENERAL INFO
| Title: | /noDisp/complexes sin-scncro3 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15343 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | C 1 Cr 1 N 1 O 3 S 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: | -803.876441637 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -803.8764416 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.6858 | 2.2377 | -0.0004 | 2.3405 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -84.0066 | -66.5652 | -65.2261 | 6.2038 | -0.0012 | -0.0005 |
Report data
This HTML file
