GENERAL INFO

Title: 000084658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 22 O 3 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: -1268.45661766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1204 -1.3162 1.0563 1.6919

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9738 -93.2040 -109.2993 5.1898 0.3372 -1.9365

JOB |

Energies

Energy Value Units
SCF Done: -1268.45651717 Eh
Zero-point correction 0.300190 Eh
Thermal correction to Energy 0.320067 Eh
Thermal correction to Enthalpy 0.321011 Eh
Thermal correction to Gibbs Free Energy 0.246313 Eh
Sum of electronic and zero-point Energies -1268.156327 Eh
Sum of electronic and thermal Energies -1268.136451 Eh
Sum of electronic and thermal Enthalpies -1268.135506 Eh
Sum of electronic and thermal Free Energies -1268.210204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0150 1.1746 -1.2178 1.6921

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1600 -91.9021 -108.6525 -5.5029 -1.9123 -3.3348

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