GENERAL INFO
| Title: | sp_opt_²pent-TS_a |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/97514 |
| 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: | -977.096471641 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -977.0964716 | Eh |
Spin
S^2
S**2 before annihilation = 0.7716Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.7624 | 6.2261 | 3.8891 | 7.3804 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -82.4237 | -99.8471 | -92.5457 | -10.1558 | -2.3622 | -6.9047 |
Report data
This HTML file
