GENERAL INFO

Title: 000019416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15555
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: -567.655325749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6175 -0.8230 0.0039 2.7438

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8053 -78.6489 -71.7025 -8.2939 0.0341 0.0447

JOB |

Energies

Energy Value Units
SCF Done: -567.655327368 Eh
Zero-point correction 0.126478 Eh
Thermal correction to Energy 0.137114 Eh
Thermal correction to Enthalpy 0.138058 Eh
Thermal correction to Gibbs Free Energy 0.089260 Eh
Sum of electronic and zero-point Energies -567.528850 Eh
Sum of electronic and thermal Energies -567.518214 Eh
Sum of electronic and thermal Enthalpies -567.517269 Eh
Sum of electronic and thermal Free Energies -567.566067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6345 -0.7668 0.0012 2.7438

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1405 -79.0035 -71.7023 -7.5840 -0.0030 0.0011

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