GENERAL INFO

Title: 000010250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 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: -599.792458341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8622 -2.8143 -0.0001 4.0140

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0447 -80.2593 -67.5977 -7.7101 -0.0001 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -599.792460252 Eh
Zero-point correction 0.106749 Eh
Thermal correction to Energy 0.115352 Eh
Thermal correction to Enthalpy 0.116297 Eh
Thermal correction to Gibbs Free Energy 0.072643 Eh
Sum of electronic and zero-point Energies -599.685711 Eh
Sum of electronic and thermal Energies -599.677108 Eh
Sum of electronic and thermal Enthalpies -599.676164 Eh
Sum of electronic and thermal Free Energies -599.719817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9308 -2.7428 0.0001 4.0140

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3696 -80.6012 -67.5977 7.4832 0.0001 0.0000

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