Title: | /Water/adducts_water/add_ch3nch33 ch3nch33-sh_6311+Gd |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/32546 |
Program: | Gaussian 16 AM64L-G16RevA.03 |
Author: | Morán, Lucía |
Formula: | C4H13NS |
Calculation type: | Geometry optimization Minimum |
Method(s): | RB3LYP - Grimme-D3 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Model: | PCM |
Atomic radii | SMD-Coulomb. |
Solvent | Water |
Eps= 78.355300 | |
Eps(inf)= 1.777849 |
Energy | Value | Units |
---|---|---|
SCF Done: | -613.268835920 | Eh |
X | Y | Z | Total |
---|---|---|---|
-6.0855 | 22.1718 | 0.1994 | 22.9926 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-56.5978 | -159.4053 | -48.3855 | 30.2132 | 0.2041 | -0.7395 |
Energy | Value | Units |
---|---|---|
SCF Done: | -613.268835920 | Eh |
Zero-point correction | 0.171350 | Eh |
Thermal correction to Energy | 0.181692 | Eh |
Thermal correction to Enthalpy | 0.182636 | Eh |
Thermal correction to Gibbs Free Energy | 0.134243 | Eh |
Sum of electronic and zero-point Energies | -613.097486 | Eh |
Sum of electronic and thermal Energies | -613.087144 | Eh |
Sum of electronic and thermal Enthalpies | -613.086200 | Eh |
Sum of electronic and thermal Free Energies | -613.134593 | Eh |
X | Y | Z | Total |
---|---|---|---|
-6.0855 | 22.1718 | 0.1994 | 22.9926 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-56.5978 | -159.4054 | -48.3855 | 30.2132 | 0.2041 | -0.7395 |