GENERAL INFO

Title: /AB-DB Anti-tuberculosis - Isoniazid 0 Anti-tuberculosis - Isoniazid 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500107
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C6H7N3O
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: -472.325712680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0527 5.6139 -2.2750 6.3957

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0073 -50.3693 -56.3954 16.6872 -6.3260 2.0782

JOB |

Energies

Energy Value Units
SCF Done: -472.325712680 Eh
Zero-point correction 0.132891 Eh
Thermal correction to Energy 0.141850 Eh
Thermal correction to Enthalpy 0.142794 Eh
Thermal correction to Gibbs Free Energy 0.097883 Eh
Sum of electronic and zero-point Energies -472.192822 Eh
Sum of electronic and thermal Energies -472.183863 Eh
Sum of electronic and thermal Enthalpies -472.182918 Eh
Sum of electronic and thermal Free Energies -472.227830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0527 5.6139 -2.2750 6.3957

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0073 -50.3693 -56.3954 16.6871 -6.3260 2.0782

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