GENERAL INFO

Title: 000190013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116714
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: -2887.50629300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4021 2.0551 -5.1876 5.5943

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2305 -159.4946 -146.2948 7.7879 -0.8594 12.1725

JOB |

Energies

Energy Value Units
SCF Done: -2887.50629326 Eh
Zero-point correction 0.172877 Eh
Thermal correction to Energy 0.193208 Eh
Thermal correction to Enthalpy 0.194152 Eh
Thermal correction to Gibbs Free Energy 0.121870 Eh
Sum of electronic and zero-point Energies -2887.333416 Eh
Sum of electronic and thermal Energies -2887.313086 Eh
Sum of electronic and thermal Enthalpies -2887.312141 Eh
Sum of electronic and thermal Free Energies -2887.384423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4803 -1.9734 -5.2126 5.5943

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1056 -159.4684 -145.7948 7.9039 0.3750 -12.4415

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