GENERAL INFO

Title: 000240021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152789
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: -791.981878886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0040 0.0000 0.0040

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2927 -111.6747 -91.2533 0.0002 -1.1368 0.0041

JOB |

Energies

Energy Value Units
SCF Done: -791.981885579 Eh
Zero-point correction 0.231869 Eh
Thermal correction to Energy 0.246464 Eh
Thermal correction to Enthalpy 0.247408 Eh
Thermal correction to Gibbs Free Energy 0.189287 Eh
Sum of electronic and zero-point Energies -791.750017 Eh
Sum of electronic and thermal Energies -791.735421 Eh
Sum of electronic and thermal Enthalpies -791.734477 Eh
Sum of electronic and thermal Free Energies -791.792598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0040 0.0040

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2797 -91.2660 -111.6729 -1.0182 0.0000 0.0000

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