GENERAL INFO

Title: 000179088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 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: -605.463366731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6009 1.0966 1.2724 5.8474

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0463 -65.2501 -78.7903 -0.8793 1.2788 -1.4627

JOB |

Energies

Energy Value Units
SCF Done: -605.463369686 Eh
Zero-point correction 0.201377 Eh
Thermal correction to Energy 0.214521 Eh
Thermal correction to Enthalpy 0.215465 Eh
Thermal correction to Gibbs Free Energy 0.161611 Eh
Sum of electronic and zero-point Energies -605.261992 Eh
Sum of electronic and thermal Energies -605.248849 Eh
Sum of electronic and thermal Enthalpies -605.247904 Eh
Sum of electronic and thermal Free Energies -605.301759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4722 -1.6575 1.2260 5.8477

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5615 -65.7911 -79.0818 -0.5372 -0.4885 1.2159

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