GENERAL INFO

Title: 000087573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 18 O 4 Si 2 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: -1516.25096375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0294 -4.2896 -0.3886 4.3073

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4273 -111.5578 -107.6708 0.3121 1.2217 -0.9879

JOB |

Energies

Energy Value Units
SCF Done: -1516.25084415 Eh
Zero-point correction 0.235897 Eh
Thermal correction to Energy 0.257125 Eh
Thermal correction to Enthalpy 0.258069 Eh
Thermal correction to Gibbs Free Energy 0.184903 Eh
Sum of electronic and zero-point Energies -1516.014947 Eh
Sum of electronic and thermal Energies -1515.993720 Eh
Sum of electronic and thermal Enthalpies -1515.992775 Eh
Sum of electronic and thermal Free Energies -1516.065941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1814 -4.2044 0.9232 4.3084

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3804 -108.3477 -107.9868 0.5267 -0.3245 1.0191

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