GENERAL INFO

Title: 000104691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87034
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: -379.281739282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6009 0.0015 -0.2409 6.6053

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1474 -60.8459 -50.5429 0.0005 -0.0478 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -379.281740008 Eh
Zero-point correction 0.111907 Eh
Thermal correction to Energy 0.120054 Eh
Thermal correction to Enthalpy 0.120998 Eh
Thermal correction to Gibbs Free Energy 0.078751 Eh
Sum of electronic and zero-point Energies -379.169833 Eh
Sum of electronic and thermal Energies -379.161686 Eh
Sum of electronic and thermal Enthalpies -379.160742 Eh
Sum of electronic and thermal Free Energies -379.202989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5989 -0.0002 0.2919 6.6053

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0476 -60.8458 -50.5412 0.0000 -0.0369 0.0008

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