GENERAL INFO

Title: 000257729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N6
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: -794.338464633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9201 2.4963 1.0175 3.9741

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8106 -106.8810 -104.5912 -1.6996 -2.1083 -2.6933

JOB |

Energies

Energy Value Units
SCF Done: -794.338436568 Eh
Zero-point correction 0.275317 Eh
Thermal correction to Energy 0.292880 Eh
Thermal correction to Enthalpy 0.293824 Eh
Thermal correction to Gibbs Free Energy 0.225734 Eh
Sum of electronic and zero-point Energies -794.063120 Eh
Sum of electronic and thermal Energies -794.045557 Eh
Sum of electronic and thermal Enthalpies -794.044613 Eh
Sum of electronic and thermal Free Energies -794.112702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9562 -2.2222 -1.4547 3.9740

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4333 -105.8790 -105.7455 0.6390 2.0631 -3.0011

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