GENERAL INFO

Title: 000084434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 N 4 O 6
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: -1130.83339844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0896 6.8955 1.6932 8.7360

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0804 -135.3944 -126.9067 19.7992 8.5998 4.4926

JOB |

Energies

Energy Value Units
SCF Done: -1130.83339960 Eh
Zero-point correction 0.198233 Eh
Thermal correction to Energy 0.216222 Eh
Thermal correction to Enthalpy 0.217166 Eh
Thermal correction to Gibbs Free Energy 0.150340 Eh
Sum of electronic and zero-point Energies -1130.635167 Eh
Sum of electronic and thermal Energies -1130.617178 Eh
Sum of electronic and thermal Enthalpies -1130.616234 Eh
Sum of electronic and thermal Free Energies -1130.683059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9908 -6.9704 -1.6808 8.7361

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4915 -134.1059 -126.7940 -20.0443 -8.1176 5.0214

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