GENERAL INFO

Title: 000140803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73851
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: -567.644227522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6641 3.6868 0.0005 5.9452

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3855 -63.1579 -71.4425 14.6125 0.0008 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -567.644227608 Eh
Zero-point correction 0.127627 Eh
Thermal correction to Energy 0.137212 Eh
Thermal correction to Enthalpy 0.138156 Eh
Thermal correction to Gibbs Free Energy 0.091836 Eh
Sum of electronic and zero-point Energies -567.516601 Eh
Sum of electronic and thermal Energies -567.507015 Eh
Sum of electronic and thermal Enthalpies -567.506071 Eh
Sum of electronic and thermal Free Energies -567.552391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6480 3.7070 0.0017 5.9452

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6607 -63.4998 -71.4425 -14.5396 -0.0048 0.0024

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