GENERAL INFO

Title: 000020027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 O 2 S 3
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: -1735.50644185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3925 0.0430 -5.4827 5.6569

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1595 -122.1134 -124.3168 5.5981 4.0803 -3.5027

JOB |

Energies

Energy Value Units
SCF Done: -1735.50637992 Eh
Zero-point correction 0.263940 Eh
Thermal correction to Energy 0.284089 Eh
Thermal correction to Enthalpy 0.285033 Eh
Thermal correction to Gibbs Free Energy 0.210141 Eh
Sum of electronic and zero-point Energies -1735.242440 Eh
Sum of electronic and thermal Energies -1735.222291 Eh
Sum of electronic and thermal Enthalpies -1735.221347 Eh
Sum of electronic and thermal Free Energies -1735.296239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8546 -4.2058 -3.2982 5.6574

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6427 -120.3847 -119.4294 7.3293 -2.2527 2.0500

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