GENERAL INFO

Title: 000242805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H22O5Si4S
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: -2325.03678117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4971 1.0730 -1.0604 6.6699

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.7678 -142.1777 -150.0061 8.0534 -2.5168 -0.6321

JOB |

Energies

Energy Value Units
SCF Done: -2325.03664341 Eh
Zero-point correction 0.308531 Eh
Thermal correction to Energy 0.336230 Eh
Thermal correction to Enthalpy 0.337174 Eh
Thermal correction to Gibbs Free Energy 0.247926 Eh
Sum of electronic and zero-point Energies -2324.728113 Eh
Sum of electronic and thermal Energies -2324.700414 Eh
Sum of electronic and thermal Enthalpies -2324.699470 Eh
Sum of electronic and thermal Free Energies -2324.788717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6380 0.5301 -0.3746 6.6696

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.2828 -141.4000 -149.6402 -2.7587 -0.6655 2.1728

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