GENERAL INFO

Title: 000241860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6Cl2O4S2
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: -2286.16629851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5370 6.4470 -0.2228 6.6314

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9785 -114.0931 -124.4950 4.7492 0.6568 0.5996

JOB |

Energies

Energy Value Units
SCF Done: -2286.16620485 Eh
Zero-point correction 0.121125 Eh
Thermal correction to Energy 0.138278 Eh
Thermal correction to Enthalpy 0.139223 Eh
Thermal correction to Gibbs Free Energy 0.073344 Eh
Sum of electronic and zero-point Energies -2286.045079 Eh
Sum of electronic and thermal Energies -2286.027927 Eh
Sum of electronic and thermal Enthalpies -2286.026982 Eh
Sum of electronic and thermal Free Energies -2286.092860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4268 6.4345 0.7337 6.6315

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0637 -111.0967 -124.3476 4.6500 0.6999 1.1127

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