GENERAL INFO
| Title: | /noDisp/complexes sin-shfeco4axial |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15312 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | C 4 H 1 Fe 1 O 4 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: | -976.198275105 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -976.1982751 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.1535 | 0.0018 | -0.8198 | 2.3042 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -94.5322 | -89.8846 | -86.4152 | -0.0070 | 2.7344 | -0.0079 |
Report data
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