GENERAL INFO

Title: 000153168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -739.740195291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5708 -3.7509 0.0000 9.3556

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7714 -89.5343 -91.6554 2.8008 -0.0027 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -739.740200289 Eh
Zero-point correction 0.138119 Eh
Thermal correction to Energy 0.149796 Eh
Thermal correction to Enthalpy 0.150740 Eh
Thermal correction to Gibbs Free Energy 0.099965 Eh
Sum of electronic and zero-point Energies -739.602082 Eh
Sum of electronic and thermal Energies -739.590405 Eh
Sum of electronic and thermal Enthalpies -739.589460 Eh
Sum of electronic and thermal Free Energies -739.640235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6173 -3.6428 0.0000 9.3556

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3398 -89.3789 -91.6554 3.1896 -0.0025 0.0007

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