GENERAL INFO

Title: 000063112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 N 2 O 1
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: -492.555337984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7802 6.3191 0.0004 7.9235

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6568 -54.4832 -65.9886 -11.5538 -0.0003 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -492.555333340 Eh
Zero-point correction 0.125782 Eh
Thermal correction to Energy 0.133631 Eh
Thermal correction to Enthalpy 0.134575 Eh
Thermal correction to Gibbs Free Energy 0.092919 Eh
Sum of electronic and zero-point Energies -492.429552 Eh
Sum of electronic and thermal Energies -492.421703 Eh
Sum of electronic and thermal Enthalpies -492.420758 Eh
Sum of electronic and thermal Free Energies -492.462415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7414 -6.3483 0.0004 7.9235

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4870 -54.8197 -65.9885 -11.6816 0.0004 -0.0011

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