GENERAL INFO

Title: 000106646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 Cl 1 O 4 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: -1605.36851539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7739 -5.7890 2.4170 6.5193

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2612 -85.8482 -90.3494 0.1613 4.2038 2.4610

JOB |

Energies

Energy Value Units
SCF Done: -1605.36844426 Eh
Zero-point correction 0.136503 Eh
Thermal correction to Energy 0.150395 Eh
Thermal correction to Enthalpy 0.151340 Eh
Thermal correction to Gibbs Free Energy 0.094805 Eh
Sum of electronic and zero-point Energies -1605.231941 Eh
Sum of electronic and thermal Energies -1605.218049 Eh
Sum of electronic and thermal Enthalpies -1605.217105 Eh
Sum of electronic and thermal Free Energies -1605.273639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0996 6.3143 1.1931 6.5194

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3070 -84.5335 -89.5541 2.1700 -4.7209 -1.7329

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