GENERAL INFO

Title: 000240288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N6O
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: -867.123873430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8314 -2.3858 0.4049 2.5588

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0715 -93.1856 -115.1283 6.2697 -2.8543 -2.4226

JOB |

Energies

Energy Value Units
SCF Done: -867.123872097 Eh
Zero-point correction 0.236605 Eh
Thermal correction to Energy 0.252750 Eh
Thermal correction to Enthalpy 0.253694 Eh
Thermal correction to Gibbs Free Energy 0.192712 Eh
Sum of electronic and zero-point Energies -866.887268 Eh
Sum of electronic and thermal Energies -866.871122 Eh
Sum of electronic and thermal Enthalpies -866.870178 Eh
Sum of electronic and thermal Free Energies -866.931161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8514 2.3893 0.3374 2.5588

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9905 -93.4816 -115.2899 6.1814 2.4488 1.7364

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