GENERAL INFO
| Title: | /noDisp/complexes sin-ncsconh35 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15507 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | C 1 H 15 Co 1 N 6 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: | -919.235841318 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -919.2358413 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 11.0960 | -0.0884 | -2.9742 | 11.4880 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -30.0057 | -36.5180 | -40.5971 | 0.2331 | 4.4524 | -0.1129 |
Report data
This HTML file
