GENERAL INFO

Title: 000085780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 18 O 2 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: -1114.78130385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7363 1.8402 0.2243 3.3052

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3586 -85.9184 -83.8107 5.9591 -0.5497 0.1949

JOB |

Energies

Energy Value Units
SCF Done: -1114.78126447 Eh
Zero-point correction 0.238589 Eh
Thermal correction to Energy 0.255753 Eh
Thermal correction to Enthalpy 0.256697 Eh
Thermal correction to Gibbs Free Energy 0.191094 Eh
Sum of electronic and zero-point Energies -1114.542675 Eh
Sum of electronic and thermal Energies -1114.525511 Eh
Sum of electronic and thermal Enthalpies -1114.524567 Eh
Sum of electronic and thermal Free Energies -1114.590170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9519 -1.3820 0.5519 3.3058

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5789 -84.0050 -83.9169 7.4194 0.2314 0.6090

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