GENERAL INFO

Title: 000082034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 Cl 2 N 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: -1680.00886163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5151 0.0565 -0.0717 6.5157

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1869 -91.2009 -91.0449 -0.0155 -1.6970 0.0403

JOB |

Energies

Energy Value Units
SCF Done: -1680.00886588 Eh
Zero-point correction 0.106586 Eh
Thermal correction to Energy 0.118533 Eh
Thermal correction to Enthalpy 0.119477 Eh
Thermal correction to Gibbs Free Energy 0.065139 Eh
Sum of electronic and zero-point Energies -1679.902279 Eh
Sum of electronic and thermal Energies -1679.890333 Eh
Sum of electronic and thermal Enthalpies -1679.889389 Eh
Sum of electronic and thermal Free Energies -1679.943727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5133 0.0215 0.1653 6.5154

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9178 -91.2013 -90.9375 -0.0929 -1.2797 0.0338

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