GENERAL INFO

Title: 000144019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: -1227.96605271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3736 1.4883 -1.7987 2.3643

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7335 -83.8273 -100.2084 -1.1933 -3.9942 -0.5446

JOB |

Energies

Energy Value Units
SCF Done: -1227.96608264 Eh
Zero-point correction 0.250768 Eh
Thermal correction to Energy 0.269893 Eh
Thermal correction to Enthalpy 0.270837 Eh
Thermal correction to Gibbs Free Energy 0.199731 Eh
Sum of electronic and zero-point Energies -1227.715315 Eh
Sum of electronic and thermal Energies -1227.696190 Eh
Sum of electronic and thermal Enthalpies -1227.695245 Eh
Sum of electronic and thermal Free Energies -1227.766352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1451 1.1830 2.0421 2.3645

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6142 -84.1704 -99.7336 1.0185 -3.5845 3.1007

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