GENERAL INFO

Title: 000289081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6Cl2O2S
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: -1738.04035542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1582 0.5261 0.2304 8.1784

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8956 -90.1477 -97.2964 -1.8255 0.1324 0.4278

JOB |

Energies

Energy Value Units
SCF Done: -1738.04032071 Eh
Zero-point correction 0.113803 Eh
Thermal correction to Energy 0.126870 Eh
Thermal correction to Enthalpy 0.127814 Eh
Thermal correction to Gibbs Free Energy 0.071715 Eh
Sum of electronic and zero-point Energies -1737.926518 Eh
Sum of electronic and thermal Energies -1737.913450 Eh
Sum of electronic and thermal Enthalpies -1737.912506 Eh
Sum of electronic and thermal Free Energies -1737.968605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1500 -0.5215 0.4345 8.1782

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1918 -89.9227 -97.3427 3.7031 0.0198 -0.0489

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