GENERAL INFO

Title: /AB-DB Anti-tuberculosis - Pyrazinamide 0 Anti-tuberculosis - Pyrazinamide 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500580
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C5H5N3O
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: -433.046899852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5038 -4.7422 -0.0057 4.9750

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2613 -50.9490 -51.3409 4.1203 0.0021 -0.0033

JOB |

Energies

Energy Value Units
SCF Done: -433.046899852 Eh
Zero-point correction 0.103804 Eh
Thermal correction to Energy 0.111147 Eh
Thermal correction to Enthalpy 0.112091 Eh
Thermal correction to Gibbs Free Energy 0.071656 Eh
Sum of electronic and zero-point Energies -432.943096 Eh
Sum of electronic and thermal Energies -432.935753 Eh
Sum of electronic and thermal Enthalpies -432.934808 Eh
Sum of electronic and thermal Free Energies -432.975244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5038 -4.7422 -0.0057 4.9750

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2613 -50.9490 -51.3409 4.1203 0.0021 -0.0033

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