GENERAL INFO

Title: 000122646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 Cl 2 O 8 S 2
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: -2817.42766267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9783 1.1560 -5.4709 7.4867

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.7110 -184.4069 -176.7194 0.2279 6.6712 -5.2753

JOB |

Energies

Energy Value Units
SCF Done: -2817.42765532 Eh
Zero-point correction 0.212783 Eh
Thermal correction to Energy 0.239293 Eh
Thermal correction to Enthalpy 0.240238 Eh
Thermal correction to Gibbs Free Energy 0.152975 Eh
Sum of electronic and zero-point Energies -2817.214873 Eh
Sum of electronic and thermal Energies -2817.188362 Eh
Sum of electronic and thermal Enthalpies -2817.187418 Eh
Sum of electronic and thermal Free Energies -2817.274680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0535 1.3778 5.3490 7.4866

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.7672 -183.8117 -176.1502 -0.1267 6.0134 5.9267

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