GENERAL INFO

Title: 000230902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10Cl4S2
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: -2870.15353137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.6083 -0.0002 2.6083

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2629 -117.2410 -118.2348 -0.0004 -0.7920 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2870.15353189 Eh
Zero-point correction 0.148256 Eh
Thermal correction to Energy 0.165371 Eh
Thermal correction to Enthalpy 0.166315 Eh
Thermal correction to Gibbs Free Energy 0.100866 Eh
Sum of electronic and zero-point Energies -2870.005276 Eh
Sum of electronic and thermal Energies -2869.988161 Eh
Sum of electronic and thermal Enthalpies -2869.987217 Eh
Sum of electronic and thermal Free Energies -2870.052666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.6083 0.0000 2.6083

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2468 -116.0568 -118.2510 0.0001 -0.4459 0.0000

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