GENERAL INFO
| Title: | TD_NCMe-NCS-doublet |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/27191 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Fondevila, Adiran J. De Aguirre |
| Formula: | C24H27FeN7S |
| Calculation type: | Single point Structure |
| Method(s): | UCAM-B3LYP TD-FC |
MOLECULAR INFO
| Charge / Multiplicity: | 1 2 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | Acetonitrile |
| Eps= 35.688000 | |
| Eps(inf)= 1.806874 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1834.92997285 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1834.9299729 | Eh |
Spin
S^2
S**2 before annihilation = 0.7803Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.8786 | -14.2382 | -3.4208 | 14.6697 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -147.5001 | -250.5579 | -177.3289 | -15.2393 | 15.0926 | 7.5394 |
Report data
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