GENERAL INFO

Title: 000266556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H26O4S3
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: -1966.70854764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4532 -0.2511 -1.9300 3.9639

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4928 -131.1017 -144.7478 12.8912 15.7197 8.5519

JOB |

Energies

Energy Value Units
SCF Done: -1966.70850893 Eh
Zero-point correction 0.372385 Eh
Thermal correction to Energy 0.398104 Eh
Thermal correction to Enthalpy 0.399048 Eh
Thermal correction to Gibbs Free Energy 0.314016 Eh
Sum of electronic and zero-point Energies -1966.336124 Eh
Sum of electronic and thermal Energies -1966.310405 Eh
Sum of electronic and thermal Enthalpies -1966.309461 Eh
Sum of electronic and thermal Free Energies -1966.394493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9329 0.4069 -0.2703 3.9631

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7746 -119.2919 -145.7111 -11.9273 2.1033 -0.5086

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