GENERAL INFO

Title: 000018329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 Cl 2 O 1 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: -1854.43589241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0051 1.5573 -2.5902 3.0223

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9992 -128.7250 -100.8869 0.0047 -0.0170 0.6296

JOB |

Energies

Energy Value Units
SCF Done: -1854.43579628 Eh
Zero-point correction 0.161830 Eh
Thermal correction to Energy 0.176582 Eh
Thermal correction to Enthalpy 0.177526 Eh
Thermal correction to Gibbs Free Energy 0.117151 Eh
Sum of electronic and zero-point Energies -1854.273967 Eh
Sum of electronic and thermal Energies -1854.259214 Eh
Sum of electronic and thermal Enthalpies -1854.258270 Eh
Sum of electronic and thermal Free Energies -1854.318645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0053 -1.7494 2.4644 3.0222

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0000 -129.1558 -100.7055 -0.0075 0.0235 -1.2234

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