GENERAL INFO

Title: 000076623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 N 1 O 4
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: -586.515268754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9105 -0.6730 0.0413 4.9566

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3300 -61.9185 -64.0448 4.0392 0.2313 0.0066

JOB |

Energies

Energy Value Units
SCF Done: -586.515269506 Eh
Zero-point correction 0.107382 Eh
Thermal correction to Energy 0.116273 Eh
Thermal correction to Enthalpy 0.117217 Eh
Thermal correction to Gibbs Free Energy 0.073353 Eh
Sum of electronic and zero-point Energies -586.407888 Eh
Sum of electronic and thermal Energies -586.398996 Eh
Sum of electronic and thermal Enthalpies -586.398052 Eh
Sum of electronic and thermal Free Energies -586.441917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9113 0.6684 0.0044 4.9566

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1212 -61.9743 -64.0412 3.8802 0.0246 0.0165

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