GENERAL INFO
| Title: | TX_triplet_noneq |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/121360 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Apaloo-Messan, Edmond |
| Formula: | C13H8OS |
| Calculation type: | Single point Structure |
| Method(s): | b3lyp - Grimme-D3(BJ) |
MOLECULAR INFO
| Charge / Multiplicity: | 0 3 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | UFF |
| Solvent | Acetonitrile |
| Eps= 35.688000 | |
| Eps(inf)= 1.806874 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -973.645360185 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -973.6453602 | Eh |
Spin
S^2
S**2 before annihilation = 2.0070Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.8227 | -4.8028 | 0.0700 | 5.5713 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -110.3353 | -107.6142 | -96.5942 | 46.5341 | -0.3481 | 0.1139 |
Report data
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