GENERAL INFO

Title: 000289981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H4N4O2
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: -599.631381386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9012 0.2763 0.0020 3.9110

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7517 -73.8078 -68.0549 0.8758 -0.0024 -0.0071

JOB |

Energies

Energy Value Units
SCF Done: -599.631384373 Eh
Zero-point correction 0.104083 Eh
Thermal correction to Energy 0.112730 Eh
Thermal correction to Enthalpy 0.113674 Eh
Thermal correction to Gibbs Free Energy 0.069546 Eh
Sum of electronic and zero-point Energies -599.527302 Eh
Sum of electronic and thermal Energies -599.518655 Eh
Sum of electronic and thermal Enthalpies -599.517710 Eh
Sum of electronic and thermal Free Energies -599.561838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8997 0.2971 0.0013 3.9110

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1447 -73.8076 -68.0549 0.7903 -0.0036 -0.0061

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