GENERAL INFO

Title: 000078312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 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: -1038.21593417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5823 -0.0003 2.5621 2.6275

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1770 -77.2233 -88.4681 -0.0003 0.1606 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -1038.21593929 Eh
Zero-point correction 0.201336 Eh
Thermal correction to Energy 0.215441 Eh
Thermal correction to Enthalpy 0.216385 Eh
Thermal correction to Gibbs Free Energy 0.159780 Eh
Sum of electronic and zero-point Energies -1038.014603 Eh
Sum of electronic and thermal Energies -1038.000498 Eh
Sum of electronic and thermal Enthalpies -1037.999554 Eh
Sum of electronic and thermal Free Energies -1038.056159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5346 0.0004 2.5724 2.6274

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6363 -77.2230 -88.1210 -0.0002 0.9270 -0.0010

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