GENERAL INFO

Title: 000003482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1900
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: -740.468025081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4018 1.4166 -1.0455 2.2505

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2002 -80.4783 -75.2467 13.7148 2.7589 -4.8060

JOB |

Energies

Energy Value Units
SCF Done: -740.468021494 Eh
Zero-point correction 0.184632 Eh
Thermal correction to Energy 0.197749 Eh
Thermal correction to Enthalpy 0.198694 Eh
Thermal correction to Gibbs Free Energy 0.145750 Eh
Sum of electronic and zero-point Energies -740.283390 Eh
Sum of electronic and thermal Energies -740.270272 Eh
Sum of electronic and thermal Enthalpies -740.269328 Eh
Sum of electronic and thermal Free Energies -740.322271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1504 -1.3632 -1.3722 2.2505

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4211 -78.1424 -73.3174 13.8310 -1.1045 5.0766

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