GENERAL INFO

Title: Pyrazinamide
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Alvarado, Jesus
Formula: C5H5N3O
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -433.062566954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7334 -5.3269 0.0011 5.6018

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1106 -51.3947 -51.3239 -4.6316 0.0033 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -433.062566954 Eh
Zero-point correction 0.103461 Eh
Thermal correction to Energy 0.110960 Eh
Thermal correction to Enthalpy 0.111905 Eh
Thermal correction to Gibbs Free Energy 0.070629 Eh
Sum of electronic and zero-point Energies -432.959106 Eh
Sum of electronic and thermal Energies -432.951607 Eh
Sum of electronic and thermal Enthalpies -432.950662 Eh
Sum of electronic and thermal Free Energies -432.991938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7334 -5.3269 0.0011 5.6018

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1106 -51.3947 -51.3239 -4.6316 0.0033 -0.0008

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