GENERAL INFO
| Title: | /noDisp/ligands sin-ncsb3lyp |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15770 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | C 1 N 1 S 1 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
Full point group
| Full point group | CS | NOp | 2 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -491.113399172 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -491.1133992 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.2050 | -1.6121 | 0.0000 | 1.6251 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -29.3385 | -41.6233 | -29.1903 | -1.4288 | 0.0000 | 0.0000 |
Report data
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