GENERAL INFO

Title: 000100415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Cl 2 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: -1738.04789750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3789 -4.0232 0.2467 5.9516

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4110 -87.7502 -97.5057 -0.1081 0.1512 0.3718

JOB |

Energies

Energy Value Units
SCF Done: -1738.04786354 Eh
Zero-point correction 0.114003 Eh
Thermal correction to Energy 0.126835 Eh
Thermal correction to Enthalpy 0.127779 Eh
Thermal correction to Gibbs Free Energy 0.073504 Eh
Sum of electronic and zero-point Energies -1737.933861 Eh
Sum of electronic and thermal Energies -1737.921028 Eh
Sum of electronic and thermal Enthalpies -1737.920084 Eh
Sum of electronic and thermal Free Energies -1737.974359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9234 4.4744 0.1095 5.9519

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1096 -85.8169 -97.5246 0.0347 0.6625 -0.1006

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