GENERAL INFO

Title: 000089201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 Cl 4 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: -2543.81689125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0028 -1.1491 -0.0087 1.1491

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1216 -105.1132 -105.7077 -0.0101 -0.0097 0.0144

JOB |

Energies

Energy Value Units
SCF Done: -2543.81691069 Eh
Zero-point correction 0.099897 Eh
Thermal correction to Energy 0.114396 Eh
Thermal correction to Enthalpy 0.115340 Eh
Thermal correction to Gibbs Free Energy 0.054339 Eh
Sum of electronic and zero-point Energies -2543.717014 Eh
Sum of electronic and thermal Energies -2543.702515 Eh
Sum of electronic and thermal Enthalpies -2543.701571 Eh
Sum of electronic and thermal Free Energies -2543.762571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 -1.1494 -0.0016 1.1494

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0715 -106.6820 -105.7589 -0.0008 -0.1363 -0.0068

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