GENERAL INFO

Title: 000092529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 N 3
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: -471.452610810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0239 0.7836 -0.0007 10.0545

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4649 -64.0317 -65.8336 -2.6118 -0.0027 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -471.452617861 Eh
Zero-point correction 0.112153 Eh
Thermal correction to Energy 0.121625 Eh
Thermal correction to Enthalpy 0.122569 Eh
Thermal correction to Gibbs Free Energy 0.077475 Eh
Sum of electronic and zero-point Energies -471.340465 Eh
Sum of electronic and thermal Energies -471.330993 Eh
Sum of electronic and thermal Enthalpies -471.330049 Eh
Sum of electronic and thermal Free Energies -471.375143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0065 -0.9815 0.0007 10.0546

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0820 -64.1365 -65.8337 2.7061 0.0023 0.0000

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