GENERAL INFO

Title: 000257737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6N6
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: -560.046583562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1607 5.2580 -0.0211 7.3675

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0724 -68.9787 -71.6403 -0.6239 0.3905 -0.0748

JOB |

Energies

Energy Value Units
SCF Done: -560.046580817 Eh
Zero-point correction 0.130726 Eh
Thermal correction to Energy 0.139966 Eh
Thermal correction to Enthalpy 0.140910 Eh
Thermal correction to Gibbs Free Energy 0.096540 Eh
Sum of electronic and zero-point Energies -559.915855 Eh
Sum of electronic and thermal Energies -559.906615 Eh
Sum of electronic and thermal Enthalpies -559.905670 Eh
Sum of electronic and thermal Free Energies -559.950041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1854 5.2337 0.0027 7.3675

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5335 -69.7107 -71.6489 1.3134 -0.0679 0.0011

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