GENERAL INFO

Title: 000164571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -580.776919629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3351 -1.6664 -0.0001 8.5000

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5190 -72.9189 -75.5798 -2.2370 0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -580.776921804 Eh
Zero-point correction 0.124321 Eh
Thermal correction to Energy 0.132732 Eh
Thermal correction to Enthalpy 0.133677 Eh
Thermal correction to Gibbs Free Energy 0.090564 Eh
Sum of electronic and zero-point Energies -580.652600 Eh
Sum of electronic and thermal Energies -580.644189 Eh
Sum of electronic and thermal Enthalpies -580.643245 Eh
Sum of electronic and thermal Free Energies -580.686358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3414 1.6344 0.0001 8.5000

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7422 -72.9172 -75.5797 2.2674 0.0000 0.0001

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