GENERAL INFO

Title: 000239959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9N5
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: -583.259444619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7804 0.1602 0.0089 0.7967

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7524 -81.5842 -76.6235 3.2788 -0.0374 -0.0108

JOB |

Energies

Energy Value Units
SCF Done: -583.259438238 Eh
Zero-point correction 0.167790 Eh
Thermal correction to Energy 0.179121 Eh
Thermal correction to Enthalpy 0.180065 Eh
Thermal correction to Gibbs Free Energy 0.130756 Eh
Sum of electronic and zero-point Energies -583.091648 Eh
Sum of electronic and thermal Energies -583.080317 Eh
Sum of electronic and thermal Enthalpies -583.079373 Eh
Sum of electronic and thermal Free Energies -583.128682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7818 0.1535 0.0089 0.7967

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7736 -81.6290 -76.6236 3.0302 -0.0377 -0.0101

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