GENERAL INFO

Title: 000262969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6N4O2
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: -600.897766995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6629 -10.1964 0.2160 10.8365

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9974 -76.3995 -69.4781 3.6574 0.1460 0.1382

JOB |

Energies

Energy Value Units
SCF Done: -600.897767168 Eh
Zero-point correction 0.124780 Eh
Thermal correction to Energy 0.134502 Eh
Thermal correction to Enthalpy 0.135446 Eh
Thermal correction to Gibbs Free Energy 0.089838 Eh
Sum of electronic and zero-point Energies -600.772988 Eh
Sum of electronic and thermal Energies -600.763266 Eh
Sum of electronic and thermal Enthalpies -600.762321 Eh
Sum of electronic and thermal Free Energies -600.807929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6128 10.2165 0.0047 10.8364

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1498 -77.8700 -69.4797 4.0986 0.0039 0.0401

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