GENERAL INFO

Title: 000000156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 N 4
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: -451.849919946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2573 -1.0581 -0.0246 6.3462

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0940 -52.7349 -61.0432 -1.6468 0.0264 0.8592

JOB |

Energies

Energy Value Units
SCF Done: -451.849921761 Eh
Zero-point correction 0.144095 Eh
Thermal correction to Energy 0.151906 Eh
Thermal correction to Enthalpy 0.152850 Eh
Thermal correction to Gibbs Free Energy 0.111729 Eh
Sum of electronic and zero-point Energies -451.705827 Eh
Sum of electronic and thermal Energies -451.698016 Eh
Sum of electronic and thermal Enthalpies -451.697071 Eh
Sum of electronic and thermal Free Energies -451.738192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2649 1.0108 0.0564 6.3462

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3754 -52.7600 -61.0603 1.5227 0.0174 0.7882

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