GENERAL INFO

Title: 000255020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156883
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: -831.569607772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1056 2.3096 -4.6122 5.1593

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8739 -104.1171 -106.8161 13.1917 -18.9014 -3.9122

JOB |

Energies

Energy Value Units
SCF Done: -831.569577124 Eh
Zero-point correction 0.204854 Eh
Thermal correction to Energy 0.219693 Eh
Thermal correction to Enthalpy 0.220637 Eh
Thermal correction to Gibbs Free Energy 0.161048 Eh
Sum of electronic and zero-point Energies -831.364723 Eh
Sum of electronic and thermal Energies -831.349884 Eh
Sum of electronic and thermal Enthalpies -831.348940 Eh
Sum of electronic and thermal Free Energies -831.408529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3079 -5.1500 -0.0232 5.1592

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3169 -99.6832 -108.1504 -23.4764 -0.0959 -0.0749

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