GENERAL INFO

Title: 000013940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 Cl 6 O 4 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: -3804.25456187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4166 -0.0010 -4.0117 4.2545

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.7187 -161.3050 -160.3715 -0.0029 -4.0638 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -3804.25463017 Eh
Zero-point correction 0.141698 Eh
Thermal correction to Energy 0.162060 Eh
Thermal correction to Enthalpy 0.163004 Eh
Thermal correction to Gibbs Free Energy 0.092668 Eh
Sum of electronic and zero-point Energies -3804.112933 Eh
Sum of electronic and thermal Energies -3804.092570 Eh
Sum of electronic and thermal Enthalpies -3804.091626 Eh
Sum of electronic and thermal Free Energies -3804.161962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6102 0.0000 -3.9376 4.2541

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.9126 -161.3061 -159.2377 0.0001 3.6086 0.0002

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