GENERAL INFO

Title: 000036328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -587.447590353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4589 1.3805 0.0010 6.6048

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0541 -63.3026 -69.7560 -2.3459 -0.0044 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -587.447588782 Eh
Zero-point correction 0.115848 Eh
Thermal correction to Energy 0.124715 Eh
Thermal correction to Enthalpy 0.125659 Eh
Thermal correction to Gibbs Free Energy 0.081155 Eh
Sum of electronic and zero-point Energies -587.331741 Eh
Sum of electronic and thermal Energies -587.322874 Eh
Sum of electronic and thermal Enthalpies -587.321930 Eh
Sum of electronic and thermal Free Energies -587.366434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4419 1.4577 -0.0010 6.6048

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0091 -63.3379 -69.7560 2.3360 -0.0042 -0.0012

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