GENERAL INFO
| Title: | /reac_prod_actspec_cyc/opt s2 |
| Browse item: | https://iochem-bd.urv.es:443/browse/handle/100/3418 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Villares, Mario |
| Formula: | S2 |
| Calculation type: | Geometry optimization Minimum |
| Method(s): | RwB97XD - Grimme-D2 |
| Temperature | 298.150 K |
| Pressure | 1.00000 atm |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | D*H | NOp | 8 |
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: | -796.279781395 | Eh |
| Zero-point correction | 0.001683 | Eh |
| Thermal correction to Energy | 0.004142 | Eh |
| Thermal correction to Enthalpy | 0.005086 | Eh |
| Thermal correction to Gibbs Free Energy | -0.019769 | Eh |
| Sum of electronic and zero-point Energies | -796.278098 | Eh |
| Sum of electronic and thermal Energies | -796.275640 | Eh |
| Sum of electronic and thermal Enthalpies | -796.274695 | Eh |
| Sum of electronic and thermal Free Energies | -796.299550 | Eh |
IR spectrum
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