GENERAL INFO

Title: 000067507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 N 2
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: -379.315378757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9405 -1.4148 0.0001 2.4015

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1423 -47.9459 -56.6631 -4.3199 0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -379.315378538 Eh
Zero-point correction 0.115457 Eh
Thermal correction to Energy 0.121521 Eh
Thermal correction to Enthalpy 0.122465 Eh
Thermal correction to Gibbs Free Energy 0.085239 Eh
Sum of electronic and zero-point Energies -379.199922 Eh
Sum of electronic and thermal Energies -379.193858 Eh
Sum of electronic and thermal Enthalpies -379.192913 Eh
Sum of electronic and thermal Free Energies -379.230140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9348 1.4227 0.0001 2.4015

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1762 -47.9917 -56.6631 -4.3411 0.0000 0.0000

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