GENERAL INFO

Title: /AB-DB Anti-tuberculosis - Morinamide 0 Anti-tuberculosis - Morinamide 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499877
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C10H14N4O2
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: -758.964729168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5930 2.2527 -4.2740 4.8676

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0077 -92.2473 -92.5578 13.0932 -2.2204 3.0952

JOB |

Energies

Energy Value Units
SCF Done: -758.964729168 Eh
Zero-point correction 0.248326 Eh
Thermal correction to Energy 0.262173 Eh
Thermal correction to Enthalpy 0.263117 Eh
Thermal correction to Gibbs Free Energy 0.205158 Eh
Sum of electronic and zero-point Energies -758.716403 Eh
Sum of electronic and thermal Energies -758.702556 Eh
Sum of electronic and thermal Enthalpies -758.701612 Eh
Sum of electronic and thermal Free Energies -758.759571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5930 2.2527 -4.2740 4.8676

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0077 -92.2473 -92.5578 13.0932 -2.2204 3.0952

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