GENERAL INFO

Title: 000072883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45381
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: -492.545466723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8342 -0.9006 -0.3662 2.9963

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7820 -76.3779 -66.1449 1.7322 1.8903 1.7100

JOB |

Energies

Energy Value Units
SCF Done: -492.545520141 Eh
Zero-point correction 0.123861 Eh
Thermal correction to Energy 0.133087 Eh
Thermal correction to Enthalpy 0.134031 Eh
Thermal correction to Gibbs Free Energy 0.088846 Eh
Sum of electronic and zero-point Energies -492.421659 Eh
Sum of electronic and thermal Energies -492.412434 Eh
Sum of electronic and thermal Enthalpies -492.411489 Eh
Sum of electronic and thermal Free Energies -492.456674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9642 0.4393 0.0051 2.9966

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4472 -76.3812 -66.1134 -1.6918 -0.0097 -0.0029

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