GENERAL INFO
| Title: | /S2_triplet/S2_triplet_sp s2_3ts1n |
| Browse item: | https://iochem-bd.urv.es:443/browse/handle/100/3373 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Villares, Mario |
| Formula: | C9H6OS2 |
| Calculation type: | Single point Structure |
| Method(s): | UwB97XD - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 3 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | n,n-DiMethylFormamide |
| Eps= 37.219000 | |
| Eps(inf)= 2.046330 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1218.08754752 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1218.0875475 | Eh |
Spin
S^2
S**2 before annihilation = 2.0342Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.6404 | 1.7046 | 2.6850 | 4.8339 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -80.8499 | -96.7328 | -72.6135 | 4.9028 | 4.8205 | -0.4985 |
Report data
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