GENERAL INFO

Title: 000094281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61884
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: -740.459901789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4540 0.4110 0.1724 2.4941

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3727 -74.4292 -80.1720 -7.1792 8.6675 -1.6551

JOB |

Energies

Energy Value Units
SCF Done: -740.459864687 Eh
Zero-point correction 0.183134 Eh
Thermal correction to Energy 0.196775 Eh
Thermal correction to Enthalpy 0.197719 Eh
Thermal correction to Gibbs Free Energy 0.142575 Eh
Sum of electronic and zero-point Energies -740.276731 Eh
Sum of electronic and thermal Energies -740.263090 Eh
Sum of electronic and thermal Enthalpies -740.262146 Eh
Sum of electronic and thermal Free Energies -740.317290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4929 0.0756 -0.0245 2.4942

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5005 -76.1480 -79.0063 -8.9032 7.2684 -0.5322

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