GENERAL INFO

Title: 000122389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: -1166.04485707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0842 -2.4578 1.8015 4.3357

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4043 -108.4916 -104.9960 13.8392 -5.5412 2.7179

JOB |

Energies

Energy Value Units
SCF Done: -1166.04480196 Eh
Zero-point correction 0.292636 Eh
Thermal correction to Energy 0.312959 Eh
Thermal correction to Enthalpy 0.313903 Eh
Thermal correction to Gibbs Free Energy 0.238041 Eh
Sum of electronic and zero-point Energies -1165.752166 Eh
Sum of electronic and thermal Energies -1165.731843 Eh
Sum of electronic and thermal Enthalpies -1165.730899 Eh
Sum of electronic and thermal Free Energies -1165.806760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0689 -0.3703 3.0406 4.3360

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8263 -104.2508 -109.7639 5.9115 -13.9088 2.3245

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