GENERAL INFO

Title: 000246392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151693
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: -599.727969428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3968 1.7269 -0.0110 4.7237

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7269 -79.6451 -67.8131 -2.7808 0.0145 0.0387

JOB |

Energies

Energy Value Units
SCF Done: -599.727966435 Eh
Zero-point correction 0.104663 Eh
Thermal correction to Energy 0.113727 Eh
Thermal correction to Enthalpy 0.114671 Eh
Thermal correction to Gibbs Free Energy 0.069405 Eh
Sum of electronic and zero-point Energies -599.623303 Eh
Sum of electronic and thermal Energies -599.614239 Eh
Sum of electronic and thermal Enthalpies -599.613295 Eh
Sum of electronic and thermal Free Energies -599.658562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3643 -1.8073 -0.0019 4.7237

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7180 -79.5863 -67.8129 -3.1448 0.0044 0.0119

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