GENERAL INFO

Title: 000192303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 5 N 1 O 3
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: -663.644479666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4898 -7.2907 -0.0003 8.5623

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9708 -79.8598 -80.6093 -8.2736 -0.0015 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -663.644479436 Eh
Zero-point correction 0.127867 Eh
Thermal correction to Energy 0.137510 Eh
Thermal correction to Enthalpy 0.138454 Eh
Thermal correction to Gibbs Free Energy 0.092553 Eh
Sum of electronic and zero-point Energies -663.516613 Eh
Sum of electronic and thermal Energies -663.506970 Eh
Sum of electronic and thermal Enthalpies -663.506026 Eh
Sum of electronic and thermal Free Energies -663.551926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5191 7.2725 -0.0003 8.5623

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8503 -79.6905 -80.6093 -8.1023 0.0014 0.0013

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