GENERAL INFO

Title: 000103458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 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: -1241.97443158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5170 -1.7592 0.3095 3.0865

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3950 -74.6886 -78.2430 12.7044 0.4296 -3.5310

JOB |

Energies

Energy Value Units
SCF Done: -1241.97439838 Eh
Zero-point correction 0.139572 Eh
Thermal correction to Energy 0.151424 Eh
Thermal correction to Enthalpy 0.152368 Eh
Thermal correction to Gibbs Free Energy 0.099376 Eh
Sum of electronic and zero-point Energies -1241.834827 Eh
Sum of electronic and thermal Energies -1241.822975 Eh
Sum of electronic and thermal Enthalpies -1241.822030 Eh
Sum of electronic and thermal Free Energies -1241.875023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6138 1.6342 -0.1585 3.0867

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3503 -72.2439 -79.1202 11.4001 -1.1576 4.8449

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