GENERAL INFO

Title: 000157536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95011
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: -600.896771742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2648 2.5351 0.2934 9.6099

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5006 -61.0818 -66.1886 4.5324 -2.6305 1.5215

JOB |

Energies

Energy Value Units
SCF Done: -600.896769934 Eh
Zero-point correction 0.127540 Eh
Thermal correction to Energy 0.137484 Eh
Thermal correction to Enthalpy 0.138428 Eh
Thermal correction to Gibbs Free Energy 0.091380 Eh
Sum of electronic and zero-point Energies -600.769230 Eh
Sum of electronic and thermal Energies -600.759286 Eh
Sum of electronic and thermal Enthalpies -600.758342 Eh
Sum of electronic and thermal Free Energies -600.805390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3711 -2.1238 -0.1454 9.6099

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8541 -61.8835 -65.7969 -5.2623 1.8472 1.6712

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