GENERAL INFO

Title: 000072432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 O 10 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: -1619.18879513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1049 -0.5317 1.7929 3.6245

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6400 -146.5236 -152.6957 20.4786 -2.6327 2.4610

JOB |

Energies

Energy Value Units
SCF Done: -1619.18898327 Eh
Zero-point correction 0.354579 Eh
Thermal correction to Energy 0.379449 Eh
Thermal correction to Enthalpy 0.380393 Eh
Thermal correction to Gibbs Free Energy 0.301107 Eh
Sum of electronic and zero-point Energies -1618.834405 Eh
Sum of electronic and thermal Energies -1618.809534 Eh
Sum of electronic and thermal Enthalpies -1618.808590 Eh
Sum of electronic and thermal Free Energies -1618.887876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0586 -0.6641 1.8264 3.6238

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0022 -145.4569 -152.3504 20.0866 -2.2293 2.2288

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