GENERAL INFO

Title: 000093746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 24 O 3 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: -1307.71564386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5335 0.5589 -0.6271 0.9951

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1178 -107.9033 -110.1349 -4.6736 -4.0883 0.6896

JOB |

Energies

Energy Value Units
SCF Done: -1307.71547829 Eh
Zero-point correction 0.327667 Eh
Thermal correction to Energy 0.348906 Eh
Thermal correction to Enthalpy 0.349850 Eh
Thermal correction to Gibbs Free Energy 0.271698 Eh
Sum of electronic and zero-point Energies -1307.387811 Eh
Sum of electronic and thermal Energies -1307.366573 Eh
Sum of electronic and thermal Enthalpies -1307.365629 Eh
Sum of electronic and thermal Free Energies -1307.443780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5781 0.8067 0.0727 0.9951

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8295 -109.3040 -108.5240 1.2030 -6.0350 -1.3878

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