Title: | 41 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/305500 |
Program: | Gaussian 16 ES64L-G16RevA.03 |
Author: | Wang-Yeuk, Kong |
Formula: | C8H8O2S |
Calculation type: | Geometry optimization Minimum |
Method(s): | RwB97XD - Grimme-D2 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Model: | PCM |
Atomic radii | UFF |
Solvent | DiethylEther |
Eps= 4.240000 | |
Eps(inf)= 1.829527 |
Energy | Value | Units |
---|---|---|
SCF Done: | -857.593429186 | Eh |
X | Y | Z | Total |
---|---|---|---|
-3.4113 | 4.6400 | 1.1682 | 5.8764 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-95.2822 | -39.6243 | -69.3047 | 20.3535 | 4.9641 | 0.3318 |
Energy | Value | Units |
---|---|---|
SCF Done: | -857.593429186 | Eh |
Zero-point correction | 0.144969 | Eh |
Thermal correction to Energy | 0.154808 | Eh |
Thermal correction to Enthalpy | 0.155752 | Eh |
Thermal correction to Gibbs Free Energy | 0.108851 | Eh |
Sum of electronic and zero-point Energies | -857.448460 | Eh |
Sum of electronic and thermal Energies | -857.438622 | Eh |
Sum of electronic and thermal Enthalpies | -857.437677 | Eh |
Sum of electronic and thermal Free Energies | -857.484578 | Eh |
X | Y | Z | Total |
---|---|---|---|
-3.4113 | 4.6400 | 1.1682 | 5.8764 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-95.2822 | -39.6243 | -69.3047 | 20.3535 | 4.9641 | 0.3318 |