GENERAL INFO

Title: 000072914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45301
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: -567.748567348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5386 -0.0423 0.0000 4.5388

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7735 -70.1042 -71.3796 -4.8081 0.0006 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -567.748588456 Eh
Zero-point correction 0.130552 Eh
Thermal correction to Energy 0.139738 Eh
Thermal correction to Enthalpy 0.140682 Eh
Thermal correction to Gibbs Free Energy 0.096403 Eh
Sum of electronic and zero-point Energies -567.618036 Eh
Sum of electronic and thermal Energies -567.608851 Eh
Sum of electronic and thermal Enthalpies -567.607907 Eh
Sum of electronic and thermal Free Energies -567.652185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5316 -0.2585 0.0000 4.5389

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3983 -69.5968 -71.3796 -5.5024 -0.0002 -0.0014

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