GENERAL INFO

Title: 000175998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 O 5 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: -1009.16922839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6913 1.4923 -1.0210 1.9358

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3675 -88.2027 -73.6623 0.5152 3.0684 3.9274

JOB |

Energies

Energy Value Units
SCF Done: -1009.16922525 Eh
Zero-point correction 0.184642 Eh
Thermal correction to Energy 0.197844 Eh
Thermal correction to Enthalpy 0.198789 Eh
Thermal correction to Gibbs Free Energy 0.145525 Eh
Sum of electronic and zero-point Energies -1008.984583 Eh
Sum of electronic and thermal Energies -1008.971381 Eh
Sum of electronic and thermal Enthalpies -1008.970437 Eh
Sum of electronic and thermal Free Energies -1009.023700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2294 -1.5726 1.1053 1.9358

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7345 -87.8356 -73.9288 -2.2529 -3.6047 3.4487

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