GENERAL INFO

Title: 000114147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 N 4 O 1
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: -756.533467806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2898 -1.8920 2.8326 3.4186

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2671 -112.8399 -94.9669 -21.2480 4.4690 -0.5112

JOB |

Energies

Energy Value Units
SCF Done: -756.533511045 Eh
Zero-point correction 0.202338 Eh
Thermal correction to Energy 0.216630 Eh
Thermal correction to Enthalpy 0.217574 Eh
Thermal correction to Gibbs Free Energy 0.160134 Eh
Sum of electronic and zero-point Energies -756.331173 Eh
Sum of electronic and thermal Energies -756.316881 Eh
Sum of electronic and thermal Enthalpies -756.315937 Eh
Sum of electronic and thermal Free Energies -756.373377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3430 1.7450 -2.9196 3.4185

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9753 -112.9669 -95.0763 20.7175 -4.9897 0.6922

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