GENERAL INFO

Title: 000066616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 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: -1773.90311650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6009 -2.8487 -1.1663 4.0298

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0673 -92.0054 -94.4043 3.5324 -7.5093 -0.3761

JOB |

Energies

Energy Value Units
SCF Done: -1773.90306754 Eh
Zero-point correction 0.088918 Eh
Thermal correction to Energy 0.101422 Eh
Thermal correction to Enthalpy 0.102366 Eh
Thermal correction to Gibbs Free Energy 0.049162 Eh
Sum of electronic and zero-point Energies -1773.814149 Eh
Sum of electronic and thermal Energies -1773.801645 Eh
Sum of electronic and thermal Enthalpies -1773.800701 Eh
Sum of electronic and thermal Free Energies -1773.853906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9281 3.3356 1.1811 4.0297

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9590 -90.2228 -95.2427 -4.2591 7.1248 -1.8193

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