GENERAL INFO

Title: 000075959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47659
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: -379.308631660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4657 -0.8709 -0.3566 3.5912

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5963 -55.6706 -52.2710 -9.3530 3.2558 -1.2953

JOB |

Energies

Energy Value Units
SCF Done: -379.308641776 Eh
Zero-point correction 0.112847 Eh
Thermal correction to Energy 0.120412 Eh
Thermal correction to Enthalpy 0.121356 Eh
Thermal correction to Gibbs Free Energy 0.079811 Eh
Sum of electronic and zero-point Energies -379.195795 Eh
Sum of electronic and thermal Energies -379.188230 Eh
Sum of electronic and thermal Enthalpies -379.187285 Eh
Sum of electronic and thermal Free Energies -379.228831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5910 -0.0275 0.0030 3.5911

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2896 -50.7074 -53.5144 -8.9947 0.0125 0.0006

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