GENERAL INFO

Title: /AB-DB Quinoxalines - Carbadox 0 Quinoxalines - Carbadox 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499866
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C11H10N4O4
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: -944.990593503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0705 -4.8818 0.0000 4.8823

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5727 -124.6182 -107.3285 7.9973 0.0035 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -944.990593503 Eh
Zero-point correction 0.213342 Eh
Thermal correction to Energy 0.229679 Eh
Thermal correction to Enthalpy 0.230623 Eh
Thermal correction to Gibbs Free Energy 0.167536 Eh
Sum of electronic and zero-point Energies -944.777252 Eh
Sum of electronic and thermal Energies -944.760914 Eh
Sum of electronic and thermal Enthalpies -944.759970 Eh
Sum of electronic and thermal Free Energies -944.823057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0705 -4.8818 0.0000 4.8823

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5726 -124.6182 -107.3285 7.9973 0.0035 -0.0002

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