Title: | atfms |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/33645 |
Program: | Gaussian 09 ES64L-G09RevD.01 |
Author: | Jover Modrego, Jesús |
Formula: | C4H5F3S |
Calculation type: | Geometry optimization Minimum |
Method(s): | RB3LYP - Grimme-D3 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | SMD-Coulomb. |
Solvent | 1,4-Dioxane |
Eps= 2.209900 | |
Eps(inf)= 2.023222 |
Energy | Value | Units |
---|---|---|
SCF Done: | -853.340617254 | Eh |
X | Y | Z | Total |
---|---|---|---|
-2.3000 | -1.8880 | 0.6133 | 3.0383 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-60.1275 | -57.8366 | -54.7076 | -5.2349 | 0.9075 | 1.9768 |
Energy | Value | Units |
---|---|---|
SCF Done: | -853.340617254 | Eh |
Zero-point correction | 0.086069 | Eh |
Thermal correction to Energy | 0.094859 | Eh |
Thermal correction to Enthalpy | 0.095803 | Eh |
Thermal correction to Gibbs Free Energy | 0.050497 | Eh |
Sum of electronic and zero-point Energies | -853.254548 | Eh |
Sum of electronic and thermal Energies | -853.245758 | Eh |
Sum of electronic and thermal Enthalpies | -853.244814 | Eh |
Sum of electronic and thermal Free Energies | -853.290120 | Eh |
X | Y | Z | Total |
---|---|---|---|
-2.3000 | -1.8880 | 0.6133 | 3.0383 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-60.1276 | -57.8366 | -54.7076 | -5.2349 | 0.9075 | 1.9768 |