GENERAL INFO

Title: 000191157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -683.772828401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6412 1.8482 0.7803 4.1573

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8812 -85.4846 -95.4821 -11.8779 0.9846 -1.5657

JOB |

Energies

Energy Value Units
SCF Done: -683.772826522 Eh
Zero-point correction 0.245719 Eh
Thermal correction to Energy 0.259019 Eh
Thermal correction to Enthalpy 0.259963 Eh
Thermal correction to Gibbs Free Energy 0.205766 Eh
Sum of electronic and zero-point Energies -683.527108 Eh
Sum of electronic and thermal Energies -683.513808 Eh
Sum of electronic and thermal Enthalpies -683.512864 Eh
Sum of electronic and thermal Free Energies -683.567060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6883 1.8365 0.5541 4.1573

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7021 -86.1279 -95.1588 -11.3571 2.3584 -2.5588

Report data Creative Commons License
This HTML file Creative Commons License