GENERAL INFO

Title: /AB-DB Anti-tuberculosis - Ethionamide 0 Anti-tuberculosis - Ethionamide 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499806
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C8H10N2S
Calculation type: Geometry optimization Minimum
Method(s): B3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -818.607609143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6786 4.8577 2.2138 5.5960

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8079 -74.5755 -73.2180 20.9637 5.1852 -2.5649

JOB |

Energies

Energy Value Units
SCF Done: -818.607609143 Eh
Zero-point correction 0.170096 Eh
Thermal correction to Energy 0.180743 Eh
Thermal correction to Enthalpy 0.181687 Eh
Thermal correction to Gibbs Free Energy 0.132578 Eh
Sum of electronic and zero-point Energies -818.437513 Eh
Sum of electronic and thermal Energies -818.426866 Eh
Sum of electronic and thermal Enthalpies -818.425922 Eh
Sum of electronic and thermal Free Energies -818.475032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6786 4.8577 2.2138 5.5960

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8080 -74.5756 -73.2180 20.9637 5.1852 -2.5649

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