GENERAL INFO

Title: 000084504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 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: -1244.20925927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6415 -1.6971 -0.0235 6.8549

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8991 -80.4719 -81.1341 -1.9485 -0.0353 0.0408

JOB |

Energies

Energy Value Units
SCF Done: -1244.20920710 Eh
Zero-point correction 0.184448 Eh
Thermal correction to Energy 0.198341 Eh
Thermal correction to Enthalpy 0.199285 Eh
Thermal correction to Gibbs Free Energy 0.141121 Eh
Sum of electronic and zero-point Energies -1244.024759 Eh
Sum of electronic and thermal Energies -1244.010866 Eh
Sum of electronic and thermal Enthalpies -1244.009922 Eh
Sum of electronic and thermal Free Energies -1244.068086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5314 2.0803 0.0518 6.8549

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9133 -81.1403 -81.1359 -2.3266 0.0152 -0.0051

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