GENERAL INFO

Title: 000113498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Cl 4 O 2 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: -2656.74967813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3426 0.6910 -4.3193 4.9620

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7734 -123.7050 -115.2899 2.6844 -13.7734 -1.1620

JOB |

Energies

Energy Value Units
SCF Done: -2656.74969193 Eh
Zero-point correction 0.093575 Eh
Thermal correction to Energy 0.109042 Eh
Thermal correction to Enthalpy 0.109986 Eh
Thermal correction to Gibbs Free Energy 0.049088 Eh
Sum of electronic and zero-point Energies -2656.656117 Eh
Sum of electronic and thermal Energies -2656.640650 Eh
Sum of electronic and thermal Enthalpies -2656.639706 Eh
Sum of electronic and thermal Free Energies -2656.700604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9495 1.6305 4.2617 4.9620

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3874 -124.6163 -116.4750 -1.8109 -14.0562 -1.0797

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