GENERAL INFO

Title: 000074182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42519
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: -379.311365855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3025 2.9914 0.0001 6.0881

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5862 -47.8121 -53.5507 4.7178 0.0004 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -379.311358027 Eh
Zero-point correction 0.111860 Eh
Thermal correction to Energy 0.119862 Eh
Thermal correction to Enthalpy 0.120806 Eh
Thermal correction to Gibbs Free Energy 0.078373 Eh
Sum of electronic and zero-point Energies -379.199498 Eh
Sum of electronic and thermal Energies -379.191496 Eh
Sum of electronic and thermal Enthalpies -379.190552 Eh
Sum of electronic and thermal Free Energies -379.232985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0175 3.4480 0.0001 6.0881

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8602 -48.6734 -53.5505 5.9616 0.0002 -0.0002

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