GENERAL INFO

Title: 000161211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 Cl 2 O 3 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: -1700.20559714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9010 -2.2000 -0.7930 2.5062

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5295 -89.0371 -78.9376 -7.5205 -10.2674 7.4611

JOB |

Energies

Energy Value Units
SCF Done: -1700.20552187 Eh
Zero-point correction 0.122520 Eh
Thermal correction to Energy 0.135504 Eh
Thermal correction to Enthalpy 0.136448 Eh
Thermal correction to Gibbs Free Energy 0.081130 Eh
Sum of electronic and zero-point Energies -1700.083002 Eh
Sum of electronic and thermal Energies -1700.070018 Eh
Sum of electronic and thermal Enthalpies -1700.069073 Eh
Sum of electronic and thermal Free Energies -1700.124392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3327 2.4560 -0.3700 2.5058

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6973 -92.7889 -80.7356 -3.5647 12.1951 -3.4488

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