GENERAL INFO

Title: 000224974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12O5S
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: -1009.04341432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4895 0.7147 3.2007 3.6019

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1435 -83.1674 -85.1602 5.9590 3.8685 -2.9694

JOB |

Energies

Energy Value Units
SCF Done: -1009.04340745 Eh
Zero-point correction 0.180998 Eh
Thermal correction to Energy 0.196432 Eh
Thermal correction to Enthalpy 0.197376 Eh
Thermal correction to Gibbs Free Energy 0.135402 Eh
Sum of electronic and zero-point Energies -1008.862409 Eh
Sum of electronic and thermal Energies -1008.846975 Eh
Sum of electronic and thermal Enthalpies -1008.846031 Eh
Sum of electronic and thermal Free Energies -1008.908006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6712 0.0867 3.1890 3.6014

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9317 -82.5985 -85.6328 3.0389 -6.1814 3.4184

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