GENERAL INFO

Title: /AB-DB Anti-tuberculosis - Protionamide 0 Anti-tuberculosis - Protionamide 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499929
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C9H12N2S
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: -857.924492254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3633 -3.0275 4.6772 5.7359

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6792 -83.9462 -79.1233 16.5873 -15.8545 2.2012

JOB |

Energies

Energy Value Units
SCF Done: -857.924492254 Eh
Zero-point correction 0.198542 Eh
Thermal correction to Energy 0.210559 Eh
Thermal correction to Enthalpy 0.211503 Eh
Thermal correction to Gibbs Free Energy 0.158715 Eh
Sum of electronic and zero-point Energies -857.725950 Eh
Sum of electronic and thermal Energies -857.713934 Eh
Sum of electronic and thermal Enthalpies -857.712989 Eh
Sum of electronic and thermal Free Energies -857.765777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3633 -3.0275 4.6772 5.7359

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6792 -83.9462 -79.1233 16.5874 -15.8545 2.2012

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