GENERAL INFO

Title: 000257087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8N2O3
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: -567.977810143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1467 -0.0302 -0.0349 1.1476

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1645 -74.0014 -61.7136 0.6340 -1.5798 -0.2103

JOB |

Energies

Energy Value Units
SCF Done: -567.977816527 Eh
Zero-point correction 0.143938 Eh
Thermal correction to Energy 0.154339 Eh
Thermal correction to Enthalpy 0.155283 Eh
Thermal correction to Gibbs Free Energy 0.106872 Eh
Sum of electronic and zero-point Energies -567.833879 Eh
Sum of electronic and thermal Energies -567.823477 Eh
Sum of electronic and thermal Enthalpies -567.822533 Eh
Sum of electronic and thermal Free Energies -567.870945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1462 -0.0294 -0.0495 1.1476

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2709 -74.0022 -61.7538 0.6276 -1.6814 -0.2104

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