GENERAL INFO

Title: 000184098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112893
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: -682.606578164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0052 -1.3945 -0.4325 6.1801

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4262 -88.7869 -98.0433 -6.7895 2.5855 0.9085

JOB |

Energies

Energy Value Units
SCF Done: -682.606606864 Eh
Zero-point correction 0.220657 Eh
Thermal correction to Energy 0.234734 Eh
Thermal correction to Enthalpy 0.235678 Eh
Thermal correction to Gibbs Free Energy 0.179837 Eh
Sum of electronic and zero-point Energies -682.385949 Eh
Sum of electronic and thermal Energies -682.371873 Eh
Sum of electronic and thermal Enthalpies -682.370928 Eh
Sum of electronic and thermal Free Energies -682.426770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9568 -1.5876 0.4358 6.1801

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9963 -89.3711 -98.0391 6.2704 2.4704 -1.0072

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