GENERAL INFO

Title: 000209350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 N 4 O 2
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: -600.824161433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3024 -0.9518 -4.3792 7.7333

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2520 -67.9795 -67.5335 4.5066 8.4467 -2.0079

JOB |

Energies

Energy Value Units
SCF Done: -600.824153124 Eh
Zero-point correction 0.123790 Eh
Thermal correction to Energy 0.135045 Eh
Thermal correction to Enthalpy 0.135989 Eh
Thermal correction to Gibbs Free Energy 0.084801 Eh
Sum of electronic and zero-point Energies -600.700363 Eh
Sum of electronic and thermal Energies -600.689108 Eh
Sum of electronic and thermal Enthalpies -600.688164 Eh
Sum of electronic and thermal Free Energies -600.739352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3928 0.0973 -4.3503 7.7332

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9973 -68.1763 -68.5055 4.9511 -9.0126 2.8840

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