GENERAL INFO

Title: 000079451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 N 4 O 1
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: -604.296977840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8802 4.4005 0.0050 6.5713

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0411 -67.1786 -76.6853 -9.8238 0.0018 0.0144

JOB |

Energies

Energy Value Units
SCF Done: -604.296977769 Eh
Zero-point correction 0.179701 Eh
Thermal correction to Energy 0.191109 Eh
Thermal correction to Enthalpy 0.192053 Eh
Thermal correction to Gibbs Free Energy 0.141363 Eh
Sum of electronic and zero-point Energies -604.117277 Eh
Sum of electronic and thermal Energies -604.105869 Eh
Sum of electronic and thermal Enthalpies -604.104925 Eh
Sum of electronic and thermal Free Energies -604.155615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8775 -4.4036 0.0042 6.5712

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0459 -67.4239 -76.6853 10.8746 -0.0243 -0.0049

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