GENERAL INFO

Title: 000136601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69467
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: -379.281639170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2387 1.2499 0.0001 1.7597

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9188 -44.8451 -56.8697 4.3538 0.0003 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -379.281650907 Eh
Zero-point correction 0.112359 Eh
Thermal correction to Energy 0.119791 Eh
Thermal correction to Enthalpy 0.120736 Eh
Thermal correction to Gibbs Free Energy 0.080077 Eh
Sum of electronic and zero-point Energies -379.169292 Eh
Sum of electronic and thermal Energies -379.161859 Eh
Sum of electronic and thermal Enthalpies -379.160915 Eh
Sum of electronic and thermal Free Energies -379.201574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2124 -1.2754 0.0001 1.7597

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7533 -45.0526 -56.8699 4.5600 -0.0002 -0.0006

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