GENERAL INFO

Title: 000195528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 30 O 4 Si 1 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: -1652.62590826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7781 -0.6285 -3.5144 7.6609

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5967 -184.0075 -155.0518 -2.6735 15.4788 4.5781

JOB |

Energies

Energy Value Units
SCF Done: -1652.62576683 Eh
Zero-point correction 0.438489 Eh
Thermal correction to Energy 0.466681 Eh
Thermal correction to Enthalpy 0.467625 Eh
Thermal correction to Gibbs Free Energy 0.379615 Eh
Sum of electronic and zero-point Energies -1652.187278 Eh
Sum of electronic and thermal Energies -1652.159086 Eh
Sum of electronic and thermal Enthalpies -1652.158142 Eh
Sum of electronic and thermal Free Energies -1652.246152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6129 -0.2599 3.8588 7.6608

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8689 -184.3824 -155.3795 5.2763 15.2170 1.1283

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