GENERAL INFO

Title: 000161297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 O 4 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: -1691.77476359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4781 6.1727 2.1196 6.6917

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4678 -92.8088 -103.3350 -13.2509 6.5267 2.1407

JOB |

Energies

Energy Value Units
SCF Done: -1691.77468770 Eh
Zero-point correction 0.170160 Eh
Thermal correction to Energy 0.186571 Eh
Thermal correction to Enthalpy 0.187516 Eh
Thermal correction to Gibbs Free Energy 0.123885 Eh
Sum of electronic and zero-point Energies -1691.604527 Eh
Sum of electronic and thermal Energies -1691.588116 Eh
Sum of electronic and thermal Enthalpies -1691.587172 Eh
Sum of electronic and thermal Free Energies -1691.650802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9399 6.3951 -0.3461 6.6918

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8384 -89.3341 -100.9753 8.5444 11.2256 3.8071

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