GENERAL INFO

Title: 000012605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 N 4
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: -681.405107037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9838 -1.7199 0.0713 3.4447

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7833 -85.6510 -98.6184 0.9218 1.0142 -1.3220

JOB |

Energies

Energy Value Units
SCF Done: -681.405111372 Eh
Zero-point correction 0.199775 Eh
Thermal correction to Energy 0.212090 Eh
Thermal correction to Enthalpy 0.213034 Eh
Thermal correction to Gibbs Free Energy 0.162058 Eh
Sum of electronic and zero-point Energies -681.205336 Eh
Sum of electronic and thermal Energies -681.193021 Eh
Sum of electronic and thermal Enthalpies -681.192077 Eh
Sum of electronic and thermal Free Energies -681.243054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0131 1.6679 0.0783 3.4448

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3631 -85.8614 -98.5924 0.1572 -1.0820 1.4360

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