GENERAL INFO

Title: 000249164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H5NO3
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: -587.498223683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7521 -2.4389 -0.0145 5.3414

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9921 -68.2036 -69.4200 8.0980 -0.1508 -0.3913

JOB |

Energies

Energy Value Units
SCF Done: -587.498234914 Eh
Zero-point correction 0.114781 Eh
Thermal correction to Energy 0.124430 Eh
Thermal correction to Enthalpy 0.125374 Eh
Thermal correction to Gibbs Free Energy 0.079862 Eh
Sum of electronic and zero-point Energies -587.383454 Eh
Sum of electronic and thermal Energies -587.373805 Eh
Sum of electronic and thermal Enthalpies -587.372861 Eh
Sum of electronic and thermal Free Energies -587.418373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5464 -2.8040 -0.0086 5.3415

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4631 -69.7937 -69.4403 8.1870 -0.0064 0.0281

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