GENERAL INFO

Title: 000232483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8Cl2O2S2
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: -2099.32427505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.7095 0.0030 2.7095

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8339 -104.9897 -104.0265 0.0167 13.3743 0.0039

JOB |

Energies

Energy Value Units
SCF Done: -2099.32426336 Eh
Zero-point correction 0.133303 Eh
Thermal correction to Energy 0.148019 Eh
Thermal correction to Enthalpy 0.148964 Eh
Thermal correction to Gibbs Free Energy 0.086640 Eh
Sum of electronic and zero-point Energies -2099.190961 Eh
Sum of electronic and thermal Energies -2099.176244 Eh
Sum of electronic and thermal Enthalpies -2099.175300 Eh
Sum of electronic and thermal Free Energies -2099.237624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -2.7095 0.0006 2.7095

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2437 -102.1233 -103.6172 0.0015 13.5684 -0.0030

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