GENERAL INFO
| Title: | /noDisp/complexes sin-ncsmno3 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15500 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | C 1 Mn 1 N 1 O 3 S 1 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -820.991837289 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -820.9918373 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.7851 | 0.0307 | -0.0211 | 1.7855 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -52.7110 | -56.2600 | -56.3346 | -0.2182 | 0.0932 | -0.0374 |
Report data
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