GENERAL INFO

Title: 000278850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174743
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: -831.712497377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4202 0.0000 -0.0015 6.4202

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5182 -93.6069 -104.0033 0.0000 0.0077 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -831.712497378 Eh
Zero-point correction 0.206749 Eh
Thermal correction to Energy 0.221390 Eh
Thermal correction to Enthalpy 0.222334 Eh
Thermal correction to Gibbs Free Energy 0.165192 Eh
Sum of electronic and zero-point Energies -831.505748 Eh
Sum of electronic and thermal Energies -831.491107 Eh
Sum of electronic and thermal Enthalpies -831.490163 Eh
Sum of electronic and thermal Free Energies -831.547306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4202 0.0000 -0.0015 6.4202

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5003 -93.6069 -104.0033 0.0000 -0.0069 -0.0009

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