GENERAL INFO

Title: 000235198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137593
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: -791.929132328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5902 0.5546 0.4718 2.6906

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7714 -101.6359 -103.5979 -7.9833 2.9094 7.2466

JOB |

Energies

Energy Value Units
SCF Done: -791.929144633 Eh
Zero-point correction 0.233152 Eh
Thermal correction to Energy 0.248086 Eh
Thermal correction to Enthalpy 0.249030 Eh
Thermal correction to Gibbs Free Energy 0.188935 Eh
Sum of electronic and zero-point Energies -791.695993 Eh
Sum of electronic and thermal Energies -791.681059 Eh
Sum of electronic and thermal Enthalpies -791.680115 Eh
Sum of electronic and thermal Free Energies -791.740210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6066 0.5678 0.3498 2.6906

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2974 -100.3081 -104.9726 -7.6406 3.6257 6.7583

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