GENERAL INFO

Title: 000021119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 N 4 O 3
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: -674.769935635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3887 -2.3537 0.0006 3.3535

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0409 -72.3951 -73.4373 -7.0741 0.0035 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -674.769935255 Eh
Zero-point correction 0.108412 Eh
Thermal correction to Energy 0.118479 Eh
Thermal correction to Enthalpy 0.119423 Eh
Thermal correction to Gibbs Free Energy 0.071237 Eh
Sum of electronic and zero-point Energies -674.661523 Eh
Sum of electronic and thermal Energies -674.651456 Eh
Sum of electronic and thermal Enthalpies -674.650512 Eh
Sum of electronic and thermal Free Energies -674.698698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3851 2.3574 0.0001 3.3535

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7748 -72.2595 -73.4372 6.9043 -0.0004 0.0001

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