Title: | Phorate_CONF702_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/308569 |
Program: | Gaussian 16 EM64L-G16RevC.01 |
Author: | Pulgar Rubio, Antonio |
Formula: | C7H17O2PS3 |
Calculation type: | Geometry optimization Minimum |
Method(s): | RB3LYP TD-FC - Grimme-D3 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1963.68668488 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.0369 | 1.4689 | -0.3364 | 2.5337 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-105.0949 | -100.4252 | -119.7171 | -5.2858 | -2.6886 | -0.4609 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1963.68668488 | Eh |
Zero-point correction | 0.242413 | Eh |
Thermal correction to Energy | 0.261146 | Eh |
Thermal correction to Enthalpy | 0.262090 | Eh |
Thermal correction to Gibbs Free Energy | 0.192077 | Eh |
Sum of electronic and zero-point Energies | -1963.444272 | Eh |
Sum of electronic and thermal Energies | -1963.425539 | Eh |
Sum of electronic and thermal Enthalpies | -1963.424595 | Eh |
Sum of electronic and thermal Free Energies | -1963.494608 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.0369 | 1.4689 | -0.3364 | 2.5337 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-105.0949 | -100.4252 | -119.7171 | -5.2858 | -2.6887 | -0.4609 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1963.68668488 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1963.6866849 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.0369 | 1.4689 | -0.3364 | 2.5337 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-105.0949 | -100.4252 | -119.7171 | -5.2858 | -2.6886 | -0.4609 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1963.68668488 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1963.6866849 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.0369 | 1.4689 | -0.3364 | 2.5337 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-105.0949 | -100.4252 | -119.7171 | -5.2858 | -2.6886 | -0.4609 |
no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
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