GENERAL INFO

Title: 000027513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -455.443949198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1201 2.1068 0.0001 7.4252

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0481 -52.4040 -67.7343 -0.0536 -0.0005 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -455.443948958 Eh
Zero-point correction 0.126356 Eh
Thermal correction to Energy 0.134456 Eh
Thermal correction to Enthalpy 0.135400 Eh
Thermal correction to Gibbs Free Energy 0.093293 Eh
Sum of electronic and zero-point Energies -455.317593 Eh
Sum of electronic and thermal Energies -455.309493 Eh
Sum of electronic and thermal Enthalpies -455.308549 Eh
Sum of electronic and thermal Free Energies -455.350656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1213 2.1025 -0.0001 7.4252

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1484 -52.4873 -67.7343 0.3460 -0.0003 0.0000

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