GENERAL INFO

Title: 000291919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10N4O6
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: -1170.07614029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9905 0.1162 -0.7798 6.0421

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3148 -153.0430 -129.7787 1.9158 -7.7274 -7.0925

JOB |

Energies

Energy Value Units
SCF Done: -1170.07615804 Eh
Zero-point correction 0.224749 Eh
Thermal correction to Energy 0.244803 Eh
Thermal correction to Enthalpy 0.245747 Eh
Thermal correction to Gibbs Free Energy 0.174007 Eh
Sum of electronic and zero-point Energies -1169.851409 Eh
Sum of electronic and thermal Energies -1169.831355 Eh
Sum of electronic and thermal Enthalpies -1169.830411 Eh
Sum of electronic and thermal Free Energies -1169.902151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9190 0.7818 0.9314 6.0426

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6784 -152.0004 -131.1292 0.9848 -8.3685 -8.1562

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