GENERAL INFO

Title: /AB-DB Quinoxalines - Olaquindox 0 Quinoxalines - Olaquindox 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500576
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C12H13N3O4
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: -930.189466965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1402 2.4532 -1.8389 5.1518

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5107 -115.0347 -116.3825 6.4863 -8.5306 3.7398

JOB |

Energies

Energy Value Units
SCF Done: -930.189466965 Eh
Zero-point correction 0.248902 Eh
Thermal correction to Energy 0.265741 Eh
Thermal correction to Enthalpy 0.266685 Eh
Thermal correction to Gibbs Free Energy 0.203442 Eh
Sum of electronic and zero-point Energies -929.940565 Eh
Sum of electronic and thermal Energies -929.923726 Eh
Sum of electronic and thermal Enthalpies -929.922782 Eh
Sum of electronic and thermal Free Energies -929.986025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1402 2.4532 -1.8389 5.1518

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5107 -115.0347 -116.3825 6.4863 -8.5306 3.7398

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