GENERAL INFO
| Title: | /water/complexes aq-ncsfeco4axial |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/14514 |
| 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 - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
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: | -1068.54174123 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1068.5417412 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -7.4448 | -0.0024 | 0.0023 | 7.4448 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -129.8609 | -95.7026 | -95.6674 | 0.0020 | 0.0023 | 0.0039 |
Report data
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