GENERAL INFO

Title: 000079501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -603.382865648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7091 0.4689 -0.0046 6.7254

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9932 -76.5436 -73.2958 0.9023 0.0095 0.0170

JOB |

Energies

Energy Value Units
SCF Done: -603.382918191 Eh
Zero-point correction 0.170893 Eh
Thermal correction to Energy 0.183465 Eh
Thermal correction to Enthalpy 0.184409 Eh
Thermal correction to Gibbs Free Energy 0.132620 Eh
Sum of electronic and zero-point Energies -603.212025 Eh
Sum of electronic and thermal Energies -603.199453 Eh
Sum of electronic and thermal Enthalpies -603.198509 Eh
Sum of electronic and thermal Free Energies -603.250298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6371 1.0856 0.0006 6.7253

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0855 -74.9504 -73.2981 -5.8011 -0.0053 0.0159

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