GENERAL INFO

Title: 000011469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 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: -587.638200117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8353 -3.2782 -1.6916 6.9036

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8831 -61.4657 -63.5076 -7.2700 3.5944 0.2011

JOB |

Energies

Energy Value Units
SCF Done: -587.638199212 Eh
Zero-point correction 0.128393 Eh
Thermal correction to Energy 0.139035 Eh
Thermal correction to Enthalpy 0.139979 Eh
Thermal correction to Gibbs Free Energy 0.090184 Eh
Sum of electronic and zero-point Energies -587.509806 Eh
Sum of electronic and thermal Energies -587.499164 Eh
Sum of electronic and thermal Enthalpies -587.498220 Eh
Sum of electronic and thermal Free Energies -587.548016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8011 3.3426 1.6831 6.9035

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8048 -61.4369 -63.5829 7.4895 -3.2960 0.3995

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