GENERAL INFO
| Title: | TX_triplet_eq |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/121359 |
| 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: | -973.652788974 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -973.652789 | Eh |
Spin
S^2
S**2 before annihilation = 2.0077Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.2232 | -5.4816 | 0.0797 | 6.3595 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -115.3570 | -111.0944 | -96.6465 | 52.0821 | -0.4093 | 0.1378 |
Report data
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