Title: | carboxin_CONF1_octanol |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/249536 |
Program: | Gaussian 16 EM64L-G16RevC.01 |
Author: | Pulgar Rubio, Antonio |
Formula: | C12H13NO2S |
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 |
Model: | PCM |
Atomic radii | SMD-Coulomb. |
Solvent | n-Octanol |
Eps= 9.862900 | |
Eps(inf)= 2.043470 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1068.74829251 | Eh |
X | Y | Z | Total |
---|---|---|---|
3.4557 | -4.7111 | 2.1187 | 6.2149 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-77.9830 | -100.2722 | -104.0781 | -5.7547 | -1.0391 | -2.5244 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1068.74829251 | Eh |
Zero-point correction | 0.230048 | Eh |
Thermal correction to Energy | 0.244811 | Eh |
Thermal correction to Enthalpy | 0.245756 | Eh |
Thermal correction to Gibbs Free Energy | 0.186198 | Eh |
Sum of electronic and zero-point Energies | -1068.518244 | Eh |
Sum of electronic and thermal Energies | -1068.503481 | Eh |
Sum of electronic and thermal Enthalpies | -1068.502537 | Eh |
Sum of electronic and thermal Free Energies | -1068.562095 | Eh |
X | Y | Z | Total |
---|---|---|---|
3.4557 | -4.7111 | 2.1187 | 6.2149 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-77.9830 | -100.2722 | -104.0781 | -5.7547 | -1.0391 | -2.5244 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1068.74829251 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1068.7482925 | Eh |
X | Y | Z | Total |
---|---|---|---|
3.4557 | -4.7111 | 2.1187 | 6.2149 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-77.9829 | -100.2722 | -104.0781 | -5.7547 | -1.0391 | -2.5244 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1068.74829251 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1068.7482925 | Eh |
X | Y | Z | Total |
---|---|---|---|
3.4557 | -4.7111 | 2.1187 | 6.2149 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-77.9829 | -100.2722 | -104.0781 | -5.7547 | -1.0391 | -2.5244 |
no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
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