GENERAL INFO

Title: 000008394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8747
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: -492.547008434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1271 2.3723 -0.0002 3.9251

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1965 -65.6979 -65.9960 -1.9899 0.0000 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -492.547055355 Eh
Zero-point correction 0.126198 Eh
Thermal correction to Energy 0.133937 Eh
Thermal correction to Enthalpy 0.134881 Eh
Thermal correction to Gibbs Free Energy 0.093560 Eh
Sum of electronic and zero-point Energies -492.420858 Eh
Sum of electronic and thermal Energies -492.413119 Eh
Sum of electronic and thermal Enthalpies -492.412175 Eh
Sum of electronic and thermal Free Energies -492.453496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2163 -2.2500 0.0002 3.9252

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1815 -65.4675 -65.9967 2.2809 0.0001 0.0001

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