GENERAL INFO
| Title: | TX_noneq |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/121358 |
| 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 1 |
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: | -973.744868100 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -973.7448681 | Eh |
Spin
S^2
S**2 before annihilation = 0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.4964 | -4.2437 | 0.0619 | 4.9239 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -104.4502 | -105.8877 | -96.8665 | 44.5895 | -0.3039 | 0.1208 |
Report data
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