GENERAL INFO
| Title: | sp_PhSO2_radical |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/97511 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Rocha Guimaraes, Ana Beatriz |
| Formula: | C6H5O2S |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP - Grimme-D3(BJ) |
MOLECULAR INFO
| Charge / Multiplicity: | 0 2 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | Acetonitrile |
| Eps= 35.688000 | |
| Eps(inf)= 1.806874 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -780.458405763 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -780.4584058 | Eh |
Spin
S^2
S**2 before annihilation = 0.7554Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -6.4974 | -0.0000 | -1.3855 | 6.6435 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -59.3009 | -56.1244 | -60.4808 | -0.0000 | -3.6702 | 0.0001 |
Report data
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