GENERAL INFO

Title: 000266465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N4O
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: -760.123140862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9501 2.5505 1.4498 3.0838

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8902 -92.8912 -108.0015 18.0055 -12.5961 1.1015

JOB |

Energies

Energy Value Units
SCF Done: -760.123155585 Eh
Zero-point correction 0.271853 Eh
Thermal correction to Energy 0.287295 Eh
Thermal correction to Enthalpy 0.288239 Eh
Thermal correction to Gibbs Free Energy 0.227688 Eh
Sum of electronic and zero-point Energies -759.851303 Eh
Sum of electronic and thermal Energies -759.835861 Eh
Sum of electronic and thermal Enthalpies -759.834917 Eh
Sum of electronic and thermal Free Energies -759.895468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9066 -2.6528 1.2841 3.0836

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7319 -93.4490 -107.9818 17.5860 13.5719 -0.2901

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