GENERAL INFO

Title: 000020473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 16 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: -1150.68409481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5840 -1.4030 1.6346 2.2319

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3942 -74.4847 -90.0678 4.1903 1.6765 -0.5723

JOB |

Energies

Energy Value Units
SCF Done: -1150.68400989 Eh
Zero-point correction 0.216063 Eh
Thermal correction to Energy 0.232306 Eh
Thermal correction to Enthalpy 0.233251 Eh
Thermal correction to Gibbs Free Energy 0.169016 Eh
Sum of electronic and zero-point Energies -1150.467947 Eh
Sum of electronic and thermal Energies -1150.451704 Eh
Sum of electronic and thermal Enthalpies -1150.450759 Eh
Sum of electronic and thermal Free Energies -1150.514994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3333 1.3467 1.7484 2.2320

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2921 -72.8973 -90.0095 4.2682 -2.1159 1.6007

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