GENERAL INFO

Title: 000106934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 O 4 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: -934.049380304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2237 -1.1571 0.8903 1.9050

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1754 -73.1653 -72.7462 6.2689 -2.2072 -3.8104

JOB |

Energies

Energy Value Units
SCF Done: -934.049371765 Eh
Zero-point correction 0.178713 Eh
Thermal correction to Energy 0.192586 Eh
Thermal correction to Enthalpy 0.193530 Eh
Thermal correction to Gibbs Free Energy 0.135508 Eh
Sum of electronic and zero-point Energies -933.870658 Eh
Sum of electronic and thermal Energies -933.856786 Eh
Sum of electronic and thermal Enthalpies -933.855842 Eh
Sum of electronic and thermal Free Energies -933.913863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2620 -1.1390 0.8595 1.9049

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6629 -73.6716 -73.0008 6.9919 -1.2883 -3.7805

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