GENERAL INFO

Title: 000270377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9N3O4
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: -774.480918176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1471 -0.0337 -0.1630 1.1591

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2439 -78.6109 -92.0549 -4.5947 -5.6139 -4.7524

JOB |

Energies

Energy Value Units
SCF Done: -774.480928918 Eh
Zero-point correction 0.174384 Eh
Thermal correction to Energy 0.188471 Eh
Thermal correction to Enthalpy 0.189415 Eh
Thermal correction to Gibbs Free Energy 0.130209 Eh
Sum of electronic and zero-point Energies -774.306545 Eh
Sum of electronic and thermal Energies -774.292458 Eh
Sum of electronic and thermal Enthalpies -774.291514 Eh
Sum of electronic and thermal Free Energies -774.350720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1389 -0.1701 0.1347 1.1594

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7666 -80.7598 -90.6436 4.0011 -4.9074 6.5259

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