GENERAL INFO

Title: 000094207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -542.727507220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7586 -2.6000 -0.4728 4.5946

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5550 -73.1646 -69.1540 5.0953 2.3657 -0.5464

JOB |

Energies

Energy Value Units
SCF Done: -542.727507569 Eh
Zero-point correction 0.112917 Eh
Thermal correction to Energy 0.123034 Eh
Thermal correction to Enthalpy 0.123979 Eh
Thermal correction to Gibbs Free Energy 0.075322 Eh
Sum of electronic and zero-point Energies -542.614591 Eh
Sum of electronic and thermal Energies -542.604473 Eh
Sum of electronic and thermal Enthalpies -542.603529 Eh
Sum of electronic and thermal Free Energies -542.652186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8386 3.6124 0.0185 4.5943

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8930 -74.6737 -69.2003 1.5229 -0.1389 0.0678

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