GENERAL INFO
| Title: | /self_act_st_cycpr/self_act_st_cycpr_opt 3int1 |
| Browse item: | https://iochem-bd.urv.es:443/browse/handle/100/3490 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Villares, Mario |
| Formula: | C9H6OS8 |
| Calculation type: | Single point Structure |
| Method(s): | UwB97XD - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 3 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | n,n-DiMethylFormamide |
| Eps= 37.219000 | |
| Eps(inf)= 2.046330 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3607.41386197 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3607.413862 | Eh |
Spin
S^2
S**2 before annihilation = 2.0384Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -5.1940 | -4.8284 | 1.6042 | 7.2708 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -134.7276 | -173.7424 | -154.1427 | 10.9644 | 2.7406 | 6.6245 |
Report data
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