GENERAL INFO

Title: 000250380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N4O2
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: -831.549492816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6110 1.2901 -0.9168 8.7553

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4785 -98.4279 -102.8537 4.7099 -3.3007 -7.1117

JOB |

Energies

Energy Value Units
SCF Done: -831.549504106 Eh
Zero-point correction 0.204882 Eh
Thermal correction to Energy 0.219750 Eh
Thermal correction to Enthalpy 0.220694 Eh
Thermal correction to Gibbs Free Energy 0.160338 Eh
Sum of electronic and zero-point Energies -831.344622 Eh
Sum of electronic and thermal Energies -831.329754 Eh
Sum of electronic and thermal Enthalpies -831.328810 Eh
Sum of electronic and thermal Free Energies -831.389166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5766 -1.7587 -0.0121 8.7551

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9280 -93.4394 -108.0891 6.2876 0.0094 0.0541

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