GENERAL INFO

Title: /AB-DB Anti-tuberculosis - Terizidone -2 Anti-tuberculosis - Terizidone -2 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499838
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C22H18N4O6
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: -2 1

JOB |

Energies

Energy Value Units
SCF Done: -1519.66076604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3612 -25.3384 -18.1460 31.6237

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.8870 -540.5251 -223.7091 -8.8164 2.5674 -56.3694

JOB |

Energies

Energy Value Units
SCF Done: -1519.66076604 Eh
Zero-point correction 0.372294 Eh
Thermal correction to Energy 0.400491 Eh
Thermal correction to Enthalpy 0.401436 Eh
Thermal correction to Gibbs Free Energy 0.306966 Eh
Sum of electronic and zero-point Energies -1519.288472 Eh
Sum of electronic and thermal Energies -1519.260275 Eh
Sum of electronic and thermal Enthalpies -1519.259330 Eh
Sum of electronic and thermal Free Energies -1519.353800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3612 -25.3384 -18.1460 31.6237

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.8870 -540.5252 -223.7091 -8.8164 2.5674 -56.3693

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