GENERAL INFO

Title: 000080220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50777
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: -601.002842318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4276 -1.3029 0.0005 3.6669

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2073 -76.7851 -69.2397 -3.0635 -0.0383 -0.0243

JOB |

Energies

Energy Value Units
SCF Done: -601.002841795 Eh
Zero-point correction 0.129518 Eh
Thermal correction to Energy 0.139276 Eh
Thermal correction to Enthalpy 0.140220 Eh
Thermal correction to Gibbs Free Energy 0.093645 Eh
Sum of electronic and zero-point Energies -600.873323 Eh
Sum of electronic and thermal Energies -600.863566 Eh
Sum of electronic and thermal Enthalpies -600.862622 Eh
Sum of electronic and thermal Free Energies -600.909197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4219 1.3178 -0.0066 3.6669

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7612 -76.8499 -69.2399 3.0989 0.0356 -0.0222

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