GENERAL INFO

Title: 000011760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6960
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: -586.500013452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5795 2.4994 0.1197 6.1149

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0182 -57.9752 -64.1686 -6.2789 0.0525 0.1321

JOB |

Energies

Energy Value Units
SCF Done: -586.500047201 Eh
Zero-point correction 0.106797 Eh
Thermal correction to Energy 0.115757 Eh
Thermal correction to Enthalpy 0.116701 Eh
Thermal correction to Gibbs Free Energy 0.072294 Eh
Sum of electronic and zero-point Energies -586.393251 Eh
Sum of electronic and thermal Energies -586.384291 Eh
Sum of electronic and thermal Enthalpies -586.383346 Eh
Sum of electronic and thermal Free Energies -586.427754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8018 1.9313 0.0006 6.1148

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0727 -59.3146 -64.1673 6.9199 0.0042 -0.0018

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