GENERAL INFO

Title: 000249060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18O4SiS
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: -1683.73676948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2814 -1.5251 -1.3181 2.3886

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7282 -148.5916 -150.4972 -6.4728 -2.1051 -6.4272

JOB |

Energies

Energy Value Units
SCF Done: -1683.73675138 Eh
Zero-point correction 0.319578 Eh
Thermal correction to Energy 0.342624 Eh
Thermal correction to Enthalpy 0.343568 Eh
Thermal correction to Gibbs Free Energy 0.265442 Eh
Sum of electronic and zero-point Energies -1683.417174 Eh
Sum of electronic and thermal Energies -1683.394127 Eh
Sum of electronic and thermal Enthalpies -1683.393183 Eh
Sum of electronic and thermal Free Energies -1683.471309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3426 -1.5477 -1.2279 2.3887

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6140 -148.7795 -149.5641 -6.6676 -1.4162 -6.4340

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