GENERAL INFO

Title: 000238930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145112
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: -791.991440938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8285 -0.7823 -0.3729 1.1989

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9608 -95.6436 -101.6773 -6.4054 4.0847 -1.7427

JOB |

Energies

Energy Value Units
SCF Done: -791.991442173 Eh
Zero-point correction 0.233593 Eh
Thermal correction to Energy 0.248431 Eh
Thermal correction to Enthalpy 0.249375 Eh
Thermal correction to Gibbs Free Energy 0.189416 Eh
Sum of electronic and zero-point Energies -791.757849 Eh
Sum of electronic and thermal Energies -791.743011 Eh
Sum of electronic and thermal Enthalpies -791.742067 Eh
Sum of electronic and thermal Free Energies -791.802026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7749 0.8694 -0.2843 1.1988

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1863 -96.8478 -101.1948 -5.2592 -4.9609 2.0733

Report data Creative Commons License
This HTML file Creative Commons License