GENERAL INFO

Title: 000284270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N4
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: -758.625338697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0759 1.0838 2.7407 2.9482

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2808 -107.9278 -102.4197 -2.2558 1.6966 4.1157

JOB |

Energies

Energy Value Units
SCF Done: -758.625358166 Eh
Zero-point correction 0.228887 Eh
Thermal correction to Energy 0.244732 Eh
Thermal correction to Enthalpy 0.245677 Eh
Thermal correction to Gibbs Free Energy 0.184095 Eh
Sum of electronic and zero-point Energies -758.396471 Eh
Sum of electronic and thermal Energies -758.380626 Eh
Sum of electronic and thermal Enthalpies -758.379681 Eh
Sum of electronic and thermal Free Energies -758.441263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0856 -2.9470 0.0316 2.9484

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2195 -100.1156 -110.1978 1.7535 0.0564 0.1958

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