GENERAL INFO

Title: /AB-DB Anti-tuberculosis - Tiocarlide 0 Anti-tuberculosis - Tiocarlide 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500632
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C23H32N2O2S
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: -1553.94079908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4249 -7.8929 0.6228 9.0700

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1861 -200.7871 -173.8448 11.2695 -3.9043 -5.3027

JOB |

Energies

Energy Value Units
SCF Done: -1553.94079908 Eh
Zero-point correction 0.514798 Eh
Thermal correction to Energy 0.544642 Eh
Thermal correction to Enthalpy 0.545586 Eh
Thermal correction to Gibbs Free Energy 0.447242 Eh
Sum of electronic and zero-point Energies -1553.426001 Eh
Sum of electronic and thermal Energies -1553.396157 Eh
Sum of electronic and thermal Enthalpies -1553.395213 Eh
Sum of electronic and thermal Free Energies -1553.493557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4249 -7.8929 0.6228 9.0700

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1861 -200.7871 -173.8448 11.2694 -3.9044 -5.3027

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