GENERAL INFO

Title: 000259780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159979
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: -791.947699005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7703 0.7248 0.4839 6.8261

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7671 -99.5459 -101.1099 -4.6554 3.3297 0.2781

JOB |

Energies

Energy Value Units
SCF Done: -791.947700596 Eh
Zero-point correction 0.233071 Eh
Thermal correction to Energy 0.247784 Eh
Thermal correction to Enthalpy 0.248728 Eh
Thermal correction to Gibbs Free Energy 0.189400 Eh
Sum of electronic and zero-point Energies -791.714630 Eh
Sum of electronic and thermal Energies -791.699917 Eh
Sum of electronic and thermal Enthalpies -791.698972 Eh
Sum of electronic and thermal Free Energies -791.758301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7710 0.3656 -0.7843 6.8260

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1433 -99.2327 -100.9286 4.1961 1.9060 -0.3063

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