GENERAL INFO

Title: 000082261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 Cl 1 O 2 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: -1322.71118867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7982 1.6963 -0.0353 7.0068

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3688 -93.7495 -93.9105 3.8923 -0.1691 0.0211

JOB |

Energies

Energy Value Units
SCF Done: -1322.71115723 Eh
Zero-point correction 0.240354 Eh
Thermal correction to Energy 0.256988 Eh
Thermal correction to Enthalpy 0.257932 Eh
Thermal correction to Gibbs Free Energy 0.192834 Eh
Sum of electronic and zero-point Energies -1322.470803 Eh
Sum of electronic and thermal Energies -1322.454170 Eh
Sum of electronic and thermal Enthalpies -1322.453225 Eh
Sum of electronic and thermal Free Energies -1322.518323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7261 1.9630 -0.0268 7.0067

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9860 -94.4488 -93.9094 4.4338 -0.0304 0.0000

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