GENERAL INFO

Title: 000123009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 O 6 S 1
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: -1084.12404865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9545 3.4926 0.9724 10.5942

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2196 -82.8117 -88.7873 6.4614 0.0081 0.9636

JOB |

Energies

Energy Value Units
SCF Done: -1084.12405098 Eh
Zero-point correction 0.185426 Eh
Thermal correction to Energy 0.200771 Eh
Thermal correction to Enthalpy 0.201715 Eh
Thermal correction to Gibbs Free Energy 0.141327 Eh
Sum of electronic and zero-point Energies -1083.938625 Eh
Sum of electronic and thermal Energies -1083.923280 Eh
Sum of electronic and thermal Enthalpies -1083.922336 Eh
Sum of electronic and thermal Free Energies -1083.982724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0607 3.2162 0.8221 10.5942

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6896 -81.3778 -88.8339 3.3156 -0.6323 0.9066

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