GENERAL INFO

Title: 000013775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9756
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: -1130.83717179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1024 3.3015 3.1225 6.8326

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4657 -147.2983 -124.1790 -14.1423 -7.2747 2.8059

JOB |

Energies

Energy Value Units
SCF Done: -1130.83720491 Eh
Zero-point correction 0.198587 Eh
Thermal correction to Energy 0.216625 Eh
Thermal correction to Enthalpy 0.217570 Eh
Thermal correction to Gibbs Free Energy 0.149971 Eh
Sum of electronic and zero-point Energies -1130.638618 Eh
Sum of electronic and thermal Energies -1130.620579 Eh
Sum of electronic and thermal Enthalpies -1130.619635 Eh
Sum of electronic and thermal Free Energies -1130.687234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9674 3.5925 -3.0171 6.8326

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3681 -145.7726 -124.6975 13.8305 -7.1746 -3.2044

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