GENERAL INFO

Title: 000014538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9251
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: -567.626536096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4047 0.4750 -1.7645 4.7687

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5645 -67.4363 -71.1422 -2.9270 6.4643 -5.5423

JOB |

Energies

Energy Value Units
SCF Done: -567.626513089 Eh
Zero-point correction 0.126208 Eh
Thermal correction to Energy 0.135643 Eh
Thermal correction to Enthalpy 0.136587 Eh
Thermal correction to Gibbs Free Energy 0.089525 Eh
Sum of electronic and zero-point Energies -567.500305 Eh
Sum of electronic and thermal Energies -567.490870 Eh
Sum of electronic and thermal Enthalpies -567.489926 Eh
Sum of electronic and thermal Free Energies -567.536988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4242 -0.6442 1.6589 4.7687

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3826 -67.1915 -71.2539 3.2861 -6.2981 -5.2773

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