GENERAL INFO

Title: 000078059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 9 Cl 1 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: -1492.16042794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8455 0.1652 0.7194 5.8919

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8581 -77.5856 -80.3356 -0.5595 -0.6923 -0.4374

JOB |

Energies

Energy Value Units
SCF Done: -1492.16052956 Eh
Zero-point correction 0.122306 Eh
Thermal correction to Energy 0.136447 Eh
Thermal correction to Enthalpy 0.137391 Eh
Thermal correction to Gibbs Free Energy 0.080646 Eh
Sum of electronic and zero-point Energies -1492.038223 Eh
Sum of electronic and thermal Energies -1492.024083 Eh
Sum of electronic and thermal Enthalpies -1492.023139 Eh
Sum of electronic and thermal Free Energies -1492.079884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7647 1.0604 -0.5953 5.8915

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1084 -77.8266 -80.3297 0.5358 -0.6522 0.1078

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