GENERAL INFO
| Title: | /Redox Nu_s2_SP |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/53597 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Pérez-Soto, Raúl |
| Formula: | C6H5O2S |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 2 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | TetraHydroFuran |
| Eps= 7.425700 | |
| Eps(inf)= 1.974025 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -780.421250462 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -780.4212505 | Eh |
Spin
S^2
S**2 before annihilation = 0.7555Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 5.8807 | -0.1773 | -2.5895 | 6.4280 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 21.4514 | -60.7274 | -103.6549 | 48.8716 | 34.4502 | -25.0342 |
Report data
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