GENERAL INFO
| Title: | /noDisp/complexes sin-ncsfeco4axial |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15503 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | C 5 Fe 1 N 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: | -1068.46677680 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1068.4667768 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -6.0058 | -0.0018 | 0.0051 | 6.0058 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -130.2870 | -96.1161 | -96.0828 | 0.0009 | -0.0014 | 0.0040 |
Report data
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