GENERAL INFO

Title: 000240760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N4O3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1023.23389471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9566 -0.9215 1.1034 8.0854

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9612 -136.5654 -118.3817 -20.7861 6.3920 -13.3427

JOB |

Energies

Energy Value Units
SCF Done: -1023.23382077 Eh
Zero-point correction 0.270305 Eh
Thermal correction to Energy 0.289294 Eh
Thermal correction to Enthalpy 0.290238 Eh
Thermal correction to Gibbs Free Energy 0.220595 Eh
Sum of electronic and zero-point Energies -1022.963515 Eh
Sum of electronic and thermal Energies -1022.944526 Eh
Sum of electronic and thermal Enthalpies -1022.943582 Eh
Sum of electronic and thermal Free Energies -1023.013225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9255 1.4299 0.7202 8.0856

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0486 -139.5838 -117.3849 -20.8544 -5.5252 13.8040

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