GENERAL INFO
| Title: | /radicals/bigbasis SPr_rad |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/337224 |
| Program: | Gaussian 16 ES64L-G16RevB.01 |
| Author: | Jesus, Jover |
| Formula: | C3H7S |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 2 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | 1,4-Dioxane |
| Eps= 2.209900 | |
| Eps(inf)= 2.023222 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -516.799614534 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -516.7996145 | Eh |
Spin
S^2
S**2 before annihilation = 0.7542Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.1135 | 0.5697 | -0.0000 | 2.1889 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -37.9049 | -34.7437 | -32.3540 | 0.0086 | 0.0001 | 0.0001 |
Report data
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