GENERAL INFO

Title: 000193487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 N 1 O 6
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: -740.445617791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9418 3.5713 -1.7043 4.4079

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0325 -74.0302 -80.4707 0.7578 -5.6883 5.6823

JOB |

Energies

Energy Value Units
SCF Done: -740.445572998 Eh
Zero-point correction 0.182366 Eh
Thermal correction to Energy 0.196370 Eh
Thermal correction to Enthalpy 0.197314 Eh
Thermal correction to Gibbs Free Energy 0.140586 Eh
Sum of electronic and zero-point Energies -740.263207 Eh
Sum of electronic and thermal Energies -740.249203 Eh
Sum of electronic and thermal Enthalpies -740.248259 Eh
Sum of electronic and thermal Free Energies -740.304987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9058 -2.1983 -3.3113 4.4078

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4863 -82.4377 -73.2440 -5.7702 0.1694 -5.0119

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