GENERAL INFO

Title: 000279259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175507
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: -587.465191593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7226 2.5283 0.0002 4.5000

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6004 -66.7553 -69.1246 9.3673 -0.0010 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -587.465191503 Eh
Zero-point correction 0.115868 Eh
Thermal correction to Energy 0.123653 Eh
Thermal correction to Enthalpy 0.124598 Eh
Thermal correction to Gibbs Free Energy 0.082962 Eh
Sum of electronic and zero-point Energies -587.349324 Eh
Sum of electronic and thermal Energies -587.341538 Eh
Sum of electronic and thermal Enthalpies -587.340594 Eh
Sum of electronic and thermal Free Energies -587.382230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6973 2.5651 0.0002 4.5000

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8763 -67.0032 -69.1246 9.5689 -0.0012 0.0003

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