GENERAL INFO

Title: 000015994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 Cl 2 O 4 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: -2400.34265705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.9706 0.9706

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.5385 -118.1661 -143.4137 -8.7600 -0.0001 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -2400.34260795 Eh
Zero-point correction 0.140402 Eh
Thermal correction to Energy 0.158435 Eh
Thermal correction to Enthalpy 0.159379 Eh
Thermal correction to Gibbs Free Energy 0.092432 Eh
Sum of electronic and zero-point Energies -2400.202206 Eh
Sum of electronic and thermal Energies -2400.184173 Eh
Sum of electronic and thermal Enthalpies -2400.183229 Eh
Sum of electronic and thermal Free Energies -2400.250176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.9704 0.9704

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.3941 -117.3105 -142.9625 -4.8436 0.0001 0.0002

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