GENERAL INFO

Title: 000240639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N4O6
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: -1132.28308100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4726 0.5328 -0.0004 0.7122

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0998 -126.8947 -126.5056 0.0376 -0.0016 0.0032

JOB |

Energies

Energy Value Units
SCF Done: -1132.28308102 Eh
Zero-point correction 0.219945 Eh
Thermal correction to Energy 0.240660 Eh
Thermal correction to Enthalpy 0.241604 Eh
Thermal correction to Gibbs Free Energy 0.166119 Eh
Sum of electronic and zero-point Energies -1132.063136 Eh
Sum of electronic and thermal Energies -1132.042421 Eh
Sum of electronic and thermal Enthalpies -1132.041477 Eh
Sum of electronic and thermal Free Energies -1132.116962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4728 0.5326 0.0004 0.7122

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1122 -126.8220 -126.5056 -0.0209 -0.0016 -0.0031

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