GENERAL INFO

Title: 000187292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 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: -1436.03711495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7346 4.2772 0.0434 4.3401

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8810 -141.6874 -154.0087 19.9027 -14.5804 6.5073

JOB |

Energies

Energy Value Units
SCF Done: -1436.03711183 Eh
Zero-point correction 0.400896 Eh
Thermal correction to Energy 0.427772 Eh
Thermal correction to Enthalpy 0.428717 Eh
Thermal correction to Gibbs Free Energy 0.337863 Eh
Sum of electronic and zero-point Energies -1435.636216 Eh
Sum of electronic and thermal Energies -1435.609339 Eh
Sum of electronic and thermal Enthalpies -1435.608395 Eh
Sum of electronic and thermal Free Energies -1435.699249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6354 4.2930 0.0491 4.3401

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8358 -139.3477 -154.3742 -19.0401 -15.1348 -5.9131

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