GENERAL INFO

Title: 000225971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H4Cl6O3S
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: -3537.76253283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -0.3426 1.4458 1.4858

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6577 -135.4480 -124.4011 0.0014 0.0001 -2.2837

JOB |

Energies

Energy Value Units
SCF Done: -3537.76258324 Eh
Zero-point correction 0.083413 Eh
Thermal correction to Energy 0.100302 Eh
Thermal correction to Enthalpy 0.101246 Eh
Thermal correction to Gibbs Free Energy 0.034399 Eh
Sum of electronic and zero-point Energies -3537.679170 Eh
Sum of electronic and thermal Energies -3537.662281 Eh
Sum of electronic and thermal Enthalpies -3537.661337 Eh
Sum of electronic and thermal Free Energies -3537.728184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 0.6813 -1.3202 1.4856

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6551 -133.9604 -124.8445 -0.0011 -0.0005 -4.7127

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