GENERAL INFO

Title: 000075733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 N 4 O 3
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: -674.963321652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8851 1.3584 0.0000 1.6213

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7650 -77.3291 -72.7675 7.0912 -0.0001 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -674.963327732 Eh
Zero-point correction 0.111400 Eh
Thermal correction to Energy 0.121059 Eh
Thermal correction to Enthalpy 0.122003 Eh
Thermal correction to Gibbs Free Energy 0.076063 Eh
Sum of electronic and zero-point Energies -674.851927 Eh
Sum of electronic and thermal Energies -674.842269 Eh
Sum of electronic and thermal Enthalpies -674.841325 Eh
Sum of electronic and thermal Free Energies -674.887265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9121 -1.3404 0.0000 1.6213

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0730 -76.9830 -72.7677 -6.6958 0.0001 -0.0007

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