GENERAL INFO
| Title: | sp_opt_²pent-TS_b |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/97515 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Rocha Guimaraes, Ana Beatriz |
| Formula: | C11H15O2S |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP - Grimme-D3(BJ) |
MOLECULAR INFO
| Charge / Multiplicity: | 0 2 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | Acetonitrile |
| Eps= 35.688000 | |
| Eps(inf)= 1.806874 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -977.100869786 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -977.1008698 | Eh |
Spin
S^2
S**2 before annihilation = 0.7687Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -7.4156 | -0.0973 | -3.0718 | 8.0273 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -108.4226 | -81.1955 | -91.2432 | -4.1741 | -6.4718 | 0.9271 |
Report data
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