GENERAL INFO

Title: 000012276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 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: -416.155884494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 4.3390 -0.0007 4.3390

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3091 -51.9726 -58.5147 -0.0016 0.0001 -0.0023

JOB |

Energies

Energy Value Units
SCF Done: -416.155884493 Eh
Zero-point correction 0.095521 Eh
Thermal correction to Energy 0.103544 Eh
Thermal correction to Enthalpy 0.104488 Eh
Thermal correction to Gibbs Free Energy 0.062297 Eh
Sum of electronic and zero-point Energies -416.060363 Eh
Sum of electronic and thermal Energies -416.052340 Eh
Sum of electronic and thermal Enthalpies -416.051396 Eh
Sum of electronic and thermal Free Energies -416.093587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 4.3390 0.0003 4.3390

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3091 -52.2990 -58.5147 -0.0001 -0.0006 -0.0009

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