GENERAL INFO

Title: 000012125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6630
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: -567.584621091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2535 0.5974 -0.1579 1.3976

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8782 -64.8208 -67.3424 -12.9643 4.7252 -2.3273

JOB |

Energies

Energy Value Units
SCF Done: -567.584611285 Eh
Zero-point correction 0.126048 Eh
Thermal correction to Energy 0.136369 Eh
Thermal correction to Enthalpy 0.137313 Eh
Thermal correction to Gibbs Free Energy 0.088311 Eh
Sum of electronic and zero-point Energies -567.458563 Eh
Sum of electronic and thermal Energies -567.448243 Eh
Sum of electronic and thermal Enthalpies -567.447299 Eh
Sum of electronic and thermal Free Energies -567.496300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3220 0.4517 0.0463 1.3977

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5624 -60.8205 -68.6617 -8.8285 0.1468 -0.0316

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