GENERAL INFO

Title: 000081449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 N 5
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: -504.740821426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8032 4.9157 -0.1422 4.9829

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0766 -64.5613 -64.3828 -0.0830 0.0685 -0.1066

JOB |

Energies

Energy Value Units
SCF Done: -504.740810487 Eh
Zero-point correction 0.114179 Eh
Thermal correction to Energy 0.121931 Eh
Thermal correction to Enthalpy 0.122875 Eh
Thermal correction to Gibbs Free Energy 0.081561 Eh
Sum of electronic and zero-point Energies -504.626632 Eh
Sum of electronic and thermal Energies -504.618880 Eh
Sum of electronic and thermal Enthalpies -504.617936 Eh
Sum of electronic and thermal Free Energies -504.659250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5702 4.9501 0.0047 4.9829

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0571 -65.0503 -64.3896 -0.5298 0.0159 0.0186

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