GENERAL INFO

Title: /AB-DB Anti-tuberculosis - Delamanid 0 Anti-tuberculosis - Delamanid 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500225
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C25H25F3N4O6
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: -1937.52007196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8006 -5.8662 3.3170 8.8916

Quadrupole moment

XX YY ZZ XY XZ YZ
-422.1040 -213.1384 -214.7175 65.1300 -45.4730 -1.7959

JOB |

Energies

Energy Value Units
SCF Done: -1937.52007196 Eh
Zero-point correction 0.488298 Eh
Thermal correction to Energy 0.521153 Eh
Thermal correction to Enthalpy 0.522097 Eh
Thermal correction to Gibbs Free Energy 0.416425 Eh
Sum of electronic and zero-point Energies -1937.031774 Eh
Sum of electronic and thermal Energies -1936.998919 Eh
Sum of electronic and thermal Enthalpies -1936.997975 Eh
Sum of electronic and thermal Free Energies -1937.103647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8006 -5.8662 3.3170 8.8917

Quadrupole moment

XX YY ZZ XY XZ YZ
-422.1041 -213.1383 -214.7175 65.1300 -45.4731 -1.7959

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