GENERAL INFO
| Title: | /noDisp/complexes sin-sfecl3- |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15145 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | Cl 3 Fe 1 S 1 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -3 5 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1902.75129829 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1902.7512983 | Eh |
Spin
S^2
S**2 before annihilation = 7.0203Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0837 | 0.0190 | -3.0385 | 3.0397 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -165.5590 | -165.5232 | -166.3362 | 0.0130 | 0.0377 | 0.0101 |
Report data
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