GENERAL INFO

Title: 000014526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9258
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: -492.557836043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4119 1.8213 -0.0003 4.7730

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9703 -57.5358 -65.9559 3.8824 0.0006 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -492.557834897 Eh
Zero-point correction 0.125557 Eh
Thermal correction to Energy 0.133353 Eh
Thermal correction to Enthalpy 0.134297 Eh
Thermal correction to Gibbs Free Energy 0.092870 Eh
Sum of electronic and zero-point Energies -492.432278 Eh
Sum of electronic and thermal Energies -492.424482 Eh
Sum of electronic and thermal Enthalpies -492.423538 Eh
Sum of electronic and thermal Free Energies -492.464965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3786 -1.8997 0.0003 4.7730

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8445 -57.5307 -65.9560 -3.5651 -0.0006 0.0003

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