GENERAL INFO

Title: 000245632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H5Cl5O2S
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: -3231.63437783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3904 -0.0928 0.2284 2.4030

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3151 -143.0352 -150.3128 0.7652 -3.3658 -1.7818

JOB |

Energies

Energy Value Units
SCF Done: -3231.63441767 Eh
Zero-point correction 0.124301 Eh
Thermal correction to Energy 0.143908 Eh
Thermal correction to Enthalpy 0.144853 Eh
Thermal correction to Gibbs Free Energy 0.070713 Eh
Sum of electronic and zero-point Energies -3231.510116 Eh
Sum of electronic and thermal Energies -3231.490509 Eh
Sum of electronic and thermal Enthalpies -3231.489565 Eh
Sum of electronic and thermal Free Energies -3231.563705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3875 -0.0471 0.2633 2.4024

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3878 -142.7158 -150.5418 0.7545 -3.8989 -0.0005

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