GENERAL INFO
| Title: | /water/complexes aq-ncsfecl2sextup |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/14516 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | C 1 Cl 2 Fe 1 N 1 S 1 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 6 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | UFF |
| Solvent | Water |
| Eps= 78.355300 | |
| Eps(inf)= 1.777849 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1535.50898756 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1535.5089876 | Eh |
Spin
S^2
S**2 before annihilation = 8.7701Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.8456 | -0.0081 | -0.0085 | 0.8456 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -76.0526 | -74.6918 | -62.0067 | 0.0155 | -0.0084 | 0.0000 |
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