Title: | /DCM/TS_DCM ch3nhcho-sch3-ts_6311+Gd_ch2cl2 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/33334 |
Program: | Gaussian 16 AM64L-G16RevA.03 |
Author: | Morán, Lucía |
Formula: | C3H8NOS |
Calculation type: | Geometry optimization TS |
Method(s): | RB3LYP - Grimme-D3 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | -1 1 |
Model: | PCM |
Atomic radii | SMD-Coulomb. |
Solvent | Dichloromethane |
Eps= 8.930000 | |
Eps(inf)= 2.028346 |
Energy | Value | Units |
---|---|---|
SCF Done: | -647.474615840 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.4660 | 5.4157 | -6.2807 | 8.4218 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-70.6378 | -64.9396 | -64.3325 | 18.4538 | 8.6120 | -4.9321 |
Energy | Value | Units |
---|---|---|
SCF Done: | -647.474615840 | Eh |
Zero-point correction | 0.107894 | Eh |
Thermal correction to Energy | 0.117380 | Eh |
Thermal correction to Enthalpy | 0.118324 | Eh |
Thermal correction to Gibbs Free Energy | 0.070990 | Eh |
Sum of electronic and zero-point Energies | -647.366722 | Eh |
Sum of electronic and thermal Energies | -647.357236 | Eh |
Sum of electronic and thermal Enthalpies | -647.356292 | Eh |
Sum of electronic and thermal Free Energies | -647.403625 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.4660 | 5.4157 | -6.2807 | 8.4218 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-70.6378 | -64.9396 | -64.3325 | 18.4538 | 8.6120 | -4.9322 |