GENERAL INFO

Title: 000107868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 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: -2887.50682198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2452 -4.1488 4.2371 5.9351

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9550 -159.2758 -150.5728 5.0978 14.6108 4.4933

JOB |

Energies

Energy Value Units
SCF Done: -2887.50678309 Eh
Zero-point correction 0.173495 Eh
Thermal correction to Energy 0.193689 Eh
Thermal correction to Enthalpy 0.194633 Eh
Thermal correction to Gibbs Free Energy 0.122409 Eh
Sum of electronic and zero-point Energies -2887.333288 Eh
Sum of electronic and thermal Energies -2887.313094 Eh
Sum of electronic and thermal Enthalpies -2887.312150 Eh
Sum of electronic and thermal Free Energies -2887.384374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2180 4.1171 4.2692 5.9350

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5116 -158.0728 -150.7448 5.2899 -14.0763 -5.6199

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