GENERAL INFO

Title: /AB-DB Anti-tuberculosis - Pretomanid 0 Anti-tuberculosis - Pretomanid 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500726
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C14H12F3N3O5
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: -1380.52513480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4199 -3.2357 0.1644 9.9614

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.5175 -134.1829 -137.4893 -9.2336 -6.3175 -0.3756

JOB |

Energies

Energy Value Units
SCF Done: -1380.52513480 Eh
Zero-point correction 0.265895 Eh
Thermal correction to Energy 0.286997 Eh
Thermal correction to Enthalpy 0.287941 Eh
Thermal correction to Gibbs Free Energy 0.209670 Eh
Sum of electronic and zero-point Energies -1380.259240 Eh
Sum of electronic and thermal Energies -1380.238138 Eh
Sum of electronic and thermal Enthalpies -1380.237194 Eh
Sum of electronic and thermal Free Energies -1380.315465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4199 -3.2357 0.1644 9.9614

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.5175 -134.1829 -137.4893 -9.2336 -6.3175 -0.3756

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