GENERAL INFO

Title: 000219774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N6
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: -791.906857916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9132 -0.9941 0.1634 2.1622

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7149 -98.3639 -108.5404 4.4801 -1.3225 1.9374

JOB |

Energies

Energy Value Units
SCF Done: -791.906869709 Eh
Zero-point correction 0.232113 Eh
Thermal correction to Energy 0.246955 Eh
Thermal correction to Enthalpy 0.247899 Eh
Thermal correction to Gibbs Free Energy 0.189232 Eh
Sum of electronic and zero-point Energies -791.674756 Eh
Sum of electronic and thermal Energies -791.659914 Eh
Sum of electronic and thermal Enthalpies -791.658970 Eh
Sum of electronic and thermal Free Energies -791.717638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9273 -0.8909 0.4109 2.1626

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3853 -98.3854 -108.7840 3.4743 -2.5588 -0.5112

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