GENERAL INFO

Title: 000145323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 28 Si 3 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: -1663.31968109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3572 0.5846 1.2686 1.4417

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1289 -120.6895 -125.8944 -1.2159 1.7514 -2.2077

JOB |

Energies

Energy Value Units
SCF Done: -1663.31963051 Eh
Zero-point correction 0.349098 Eh
Thermal correction to Energy 0.374043 Eh
Thermal correction to Enthalpy 0.374987 Eh
Thermal correction to Gibbs Free Energy 0.298638 Eh
Sum of electronic and zero-point Energies -1662.970532 Eh
Sum of electronic and thermal Energies -1662.945588 Eh
Sum of electronic and thermal Enthalpies -1662.944644 Eh
Sum of electronic and thermal Free Energies -1663.020993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0093 -0.6781 1.2724 1.4418

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0975 -119.6953 -125.6968 -0.3344 -0.3173 2.7069

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