Title: | /Reactant_Common_Intermediates SF5_Radical |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/315032 |
Program: | Gaussian 16 ES64L-G16RevA.03 |
Author: | Wang-Yeuk, Kong |
Formula: | F5S |
Calculation type: | Geometry optimization Minimum |
Method(s): | UwB97XD - Grimme-D2 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 2 |
Model: | PCM |
Atomic radii | UFF |
Solvent | DiethylEther |
Eps= 4.240000 | |
Eps(inf)= 1.829527 |
Energy | Value | Units |
---|---|---|
SCF Done: | -896.585999305 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.0000 | -0.0000 | -0.6386 | 0.6386 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-39.3445 | -39.3445 | -35.3615 | 0.0000 | 0.0000 | 0.0000 |
Energy | Value | Units |
---|---|---|
SCF Done: | -896.585999305 | Eh |
Zero-point correction | 0.015399 | Eh |
Thermal correction to Energy | 0.020880 | Eh |
Thermal correction to Enthalpy | 0.021824 | Eh |
Thermal correction to Gibbs Free Energy | -0.014667 | Eh |
Sum of electronic and zero-point Energies | -896.570601 | Eh |
Sum of electronic and thermal Energies | -896.565120 | Eh |
Sum of electronic and thermal Enthalpies | -896.564176 | Eh |
Sum of electronic and thermal Free Energies | -896.600667 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.0000 | -0.0000 | -0.6386 | 0.6386 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-39.3445 | -39.3445 | -35.3615 | 0.0000 | 0.0000 | 0.0000 |