GENERAL INFO

Title: 000141996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 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: -682.496081429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8355 0.8842 1.0288 1.5932

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0901 -81.5566 -98.8043 1.4498 2.1137 -4.6568

JOB |

Energies

Energy Value Units
SCF Done: -682.496086316 Eh
Zero-point correction 0.219397 Eh
Thermal correction to Energy 0.232927 Eh
Thermal correction to Enthalpy 0.233872 Eh
Thermal correction to Gibbs Free Energy 0.177898 Eh
Sum of electronic and zero-point Energies -682.276689 Eh
Sum of electronic and thermal Energies -682.263159 Eh
Sum of electronic and thermal Enthalpies -682.262215 Eh
Sum of electronic and thermal Free Energies -682.318188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9060 -0.4260 1.2394 1.5933

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8961 -80.8431 -99.6328 0.7033 -1.2124 -2.9867

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