GENERAL INFO

Title: 000011888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 N 2 O 2
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: -567.577730760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3122 4.3997 2.6504 7.3893

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3873 -70.9560 -70.4361 -0.4875 9.1720 2.9425

JOB |

Energies

Energy Value Units
SCF Done: -567.577740348 Eh
Zero-point correction 0.126197 Eh
Thermal correction to Energy 0.136399 Eh
Thermal correction to Enthalpy 0.137343 Eh
Thermal correction to Gibbs Free Energy 0.088796 Eh
Sum of electronic and zero-point Energies -567.451543 Eh
Sum of electronic and thermal Energies -567.441342 Eh
Sum of electronic and thermal Enthalpies -567.440397 Eh
Sum of electronic and thermal Free Energies -567.488945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0675 -3.4452 -2.4327 7.3893

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5709 -69.6763 -71.9584 0.2259 -8.4766 4.8870

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