GENERAL INFO

Title: 000145508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 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: -884.755729789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1890 -1.8693 -0.7010 2.3236

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7646 -61.1089 -59.7076 -4.5328 -2.1626 -1.4755

JOB |

Energies

Energy Value Units
SCF Done: -884.755704471 Eh
Zero-point correction 0.154695 Eh
Thermal correction to Energy 0.165945 Eh
Thermal correction to Enthalpy 0.166889 Eh
Thermal correction to Gibbs Free Energy 0.117741 Eh
Sum of electronic and zero-point Energies -884.601010 Eh
Sum of electronic and thermal Energies -884.589760 Eh
Sum of electronic and thermal Enthalpies -884.588816 Eh
Sum of electronic and thermal Free Energies -884.637963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7261 -1.5138 -0.3573 2.3235

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3373 -58.5546 -58.8393 3.9982 0.4666 0.1140

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