GENERAL INFO

Title: 000143598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 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: -1116.69907777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4733 0.7953 -1.1736 2.8508

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4189 -92.8929 -93.2952 4.4905 -6.6273 2.1137

JOB |

Energies

Energy Value Units
SCF Done: -1116.69899710 Eh
Zero-point correction 0.254633 Eh
Thermal correction to Energy 0.272136 Eh
Thermal correction to Enthalpy 0.273080 Eh
Thermal correction to Gibbs Free Energy 0.206629 Eh
Sum of electronic and zero-point Energies -1116.444364 Eh
Sum of electronic and thermal Energies -1116.426861 Eh
Sum of electronic and thermal Enthalpies -1116.425917 Eh
Sum of electronic and thermal Free Energies -1116.492368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4658 1.2980 0.6028 2.8511

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2242 -94.1095 -92.3919 7.3431 3.6131 -2.1705

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