GENERAL INFO

Title: 000151407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 O 9 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: -1309.55521187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1659 -3.5053 -1.0686 4.8427

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6971 -102.0255 -106.2394 0.6199 -6.7806 11.6621

JOB |

Energies

Energy Value Units
SCF Done: -1309.55520660 Eh
Zero-point correction 0.196244 Eh
Thermal correction to Energy 0.215918 Eh
Thermal correction to Enthalpy 0.216862 Eh
Thermal correction to Gibbs Free Energy 0.144579 Eh
Sum of electronic and zero-point Energies -1309.358963 Eh
Sum of electronic and thermal Energies -1309.339289 Eh
Sum of electronic and thermal Enthalpies -1309.338345 Eh
Sum of electronic and thermal Free Energies -1309.410627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2963 3.5477 -0.0074 4.8427

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0112 -95.9280 -112.3789 3.9499 7.4266 8.5386

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