GENERAL INFO

Title: 000070639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 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: -601.004411478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8225 -1.9171 -0.0008 4.2763

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7473 -76.9904 -69.2079 -0.0179 0.0013 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -601.004394471 Eh
Zero-point correction 0.129694 Eh
Thermal correction to Energy 0.139364 Eh
Thermal correction to Enthalpy 0.140308 Eh
Thermal correction to Gibbs Free Energy 0.094511 Eh
Sum of electronic and zero-point Energies -600.874701 Eh
Sum of electronic and thermal Energies -600.865030 Eh
Sum of electronic and thermal Enthalpies -600.864086 Eh
Sum of electronic and thermal Free Energies -600.909884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5571 -2.3737 0.0008 4.2764

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6777 -76.8249 -69.2076 1.6998 0.0015 0.0020

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