Title: | thiabendazole_CONF3_octanol |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/251548 |
Program: | Gaussian 16 EM64L-G16RevC.01 |
Author: | Pla Terrada, Paula |
Formula: | C10H7N3S |
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: | -947.933733893 | Eh |
X | Y | Z | Total |
---|---|---|---|
-2.5325 | 2.8492 | -0.0008 | 3.8120 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-68.8554 | -79.9788 | -93.1511 | 1.5472 | 0.0013 | -0.0006 |
Energy | Value | Units |
---|---|---|
SCF Done: | -947.933733893 | Eh |
Zero-point correction | 0.153154 | Eh |
Thermal correction to Energy | 0.163408 | Eh |
Thermal correction to Enthalpy | 0.164352 | Eh |
Thermal correction to Gibbs Free Energy | 0.115977 | Eh |
Sum of electronic and zero-point Energies | -947.780580 | Eh |
Sum of electronic and thermal Energies | -947.770326 | Eh |
Sum of electronic and thermal Enthalpies | -947.769382 | Eh |
Sum of electronic and thermal Free Energies | -947.817756 | Eh |
X | Y | Z | Total |
---|---|---|---|
-2.5325 | 2.8492 | -0.0008 | 3.8120 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-68.8554 | -79.9788 | -93.1511 | 1.5472 | 0.0013 | -0.0006 |
Energy | Value | Units |
---|---|---|
SCF Done: | -947.933733893 | Eh |
Energy | Value | Units |
---|---|---|
HF | -947.9337339 | Eh |
X | Y | Z | Total |
---|---|---|---|
-2.5325 | 2.8491 | -0.0008 | 3.8120 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-68.8553 | -79.9788 | -93.1511 | 1.5472 | 0.0013 | -0.0006 |
Energy | Value | Units |
---|---|---|
SCF Done: | -947.933733893 | Eh |
Energy | Value | Units |
---|---|---|
HF | -947.9337339 | Eh |
X | Y | Z | Total |
---|---|---|---|
-2.5325 | 2.8491 | -0.0008 | 3.8120 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-68.8553 | -79.9788 | -93.1511 | 1.5472 | 0.0013 | -0.0006 |
no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
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