GENERAL INFO

Title: 000255799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6N2O
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: -492.530532820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8794 4.0992 0.0013 5.6439

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2689 -61.7872 -66.0705 -3.1696 -0.0008 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -492.530570626 Eh
Zero-point correction 0.125857 Eh
Thermal correction to Energy 0.133685 Eh
Thermal correction to Enthalpy 0.134630 Eh
Thermal correction to Gibbs Free Energy 0.093138 Eh
Sum of electronic and zero-point Energies -492.404714 Eh
Sum of electronic and thermal Energies -492.396885 Eh
Sum of electronic and thermal Enthalpies -492.395941 Eh
Sum of electronic and thermal Free Energies -492.437432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0803 -3.8992 -0.0002 5.6438

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5467 -61.4382 -66.0712 3.1954 0.0005 -0.0005

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