GENERAL INFO

Title: 000258162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161221
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: -587.505723763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8196 -2.2034 -0.0008 2.8576

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6152 -75.9818 -69.7643 -1.2844 -0.0017 -0.0022

JOB |

Energies

Energy Value Units
SCF Done: -587.505725282 Eh
Zero-point correction 0.115424 Eh
Thermal correction to Energy 0.124548 Eh
Thermal correction to Enthalpy 0.125492 Eh
Thermal correction to Gibbs Free Energy 0.080594 Eh
Sum of electronic and zero-point Energies -587.390301 Eh
Sum of electronic and thermal Energies -587.381177 Eh
Sum of electronic and thermal Enthalpies -587.380233 Eh
Sum of electronic and thermal Free Energies -587.425131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8758 2.1559 0.0000 2.8577

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2002 -76.0810 -69.7643 -0.7931 0.0019 -0.0006

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