GENERAL INFO

Title: 000296631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6N4O
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: -525.786577178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8081 -0.3318 0.0439 7.8153

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1384 -70.9531 -64.0231 -10.1128 -0.4629 -0.0844

JOB |

Energies

Energy Value Units
SCF Done: -525.786566952 Eh
Zero-point correction 0.122788 Eh
Thermal correction to Energy 0.131751 Eh
Thermal correction to Enthalpy 0.132696 Eh
Thermal correction to Gibbs Free Energy 0.087835 Eh
Sum of electronic and zero-point Energies -525.663779 Eh
Sum of electronic and thermal Energies -525.654815 Eh
Sum of electronic and thermal Enthalpies -525.653871 Eh
Sum of electronic and thermal Free Energies -525.698732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7841 -0.6966 0.0046 7.8152

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5785 -71.8264 -64.0255 -9.2700 0.0046 0.0100

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