GENERAL INFO

Title: 000223584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H5NO4
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: -662.623436000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5794 -6.2553 0.0095 6.4516

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2162 -72.3280 -71.9289 -9.2924 0.0253 0.0233

JOB |

Energies

Energy Value Units
SCF Done: -662.623437089 Eh
Zero-point correction 0.120025 Eh
Thermal correction to Energy 0.129994 Eh
Thermal correction to Enthalpy 0.130938 Eh
Thermal correction to Gibbs Free Energy 0.083732 Eh
Sum of electronic and zero-point Energies -662.503412 Eh
Sum of electronic and thermal Energies -662.493443 Eh
Sum of electronic and thermal Enthalpies -662.492499 Eh
Sum of electronic and thermal Free Energies -662.539705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6144 -6.2463 -0.0083 6.4516

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0686 -72.3547 -71.9289 9.5239 0.0231 -0.0221

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