GENERAL INFO

Title: 000224474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9Cl3O4S2
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: -2748.21862764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3519 1.3765 -2.9065 4.6452

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8428 -116.8515 -133.1877 0.1990 4.4047 5.6429

JOB |

Energies

Energy Value Units
SCF Done: -2748.21863377 Eh
Zero-point correction 0.157166 Eh
Thermal correction to Energy 0.177728 Eh
Thermal correction to Enthalpy 0.178672 Eh
Thermal correction to Gibbs Free Energy 0.103028 Eh
Sum of electronic and zero-point Energies -2748.061468 Eh
Sum of electronic and thermal Energies -2748.040905 Eh
Sum of electronic and thermal Enthalpies -2748.039961 Eh
Sum of electronic and thermal Free Energies -2748.115606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4017 1.2407 -2.9103 4.6455

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9429 -117.2539 -132.4053 -1.8230 6.7629 6.3980

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