GENERAL INFO

Title: 000263705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N4
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: -682.486219289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1168 1.8773 -2.4609 3.2905

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5529 -83.3310 -105.2868 -0.8844 -3.9917 -1.2012

JOB |

Energies

Energy Value Units
SCF Done: -682.486220241 Eh
Zero-point correction 0.213193 Eh
Thermal correction to Energy 0.229815 Eh
Thermal correction to Enthalpy 0.230760 Eh
Thermal correction to Gibbs Free Energy 0.170755 Eh
Sum of electronic and zero-point Energies -682.273028 Eh
Sum of electronic and thermal Energies -682.256405 Eh
Sum of electronic and thermal Enthalpies -682.255461 Eh
Sum of electronic and thermal Free Energies -682.315466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2192 -1.7261 -2.5222 3.2905

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3760 -83.8011 -105.4209 -0.5321 4.2493 2.0038

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