GENERAL INFO

Title: 000144679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 Cl 2 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: -1949.04484805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.1031 4.5865 4.5877

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9002 -91.8864 -85.3483 -0.0005 0.0007 1.3152

JOB |

Energies

Energy Value Units
SCF Done: -1949.04484512 Eh
Zero-point correction 0.130710 Eh
Thermal correction to Energy 0.140602 Eh
Thermal correction to Enthalpy 0.141547 Eh
Thermal correction to Gibbs Free Energy 0.094347 Eh
Sum of electronic and zero-point Energies -1948.914135 Eh
Sum of electronic and thermal Energies -1948.904243 Eh
Sum of electronic and thermal Enthalpies -1948.903299 Eh
Sum of electronic and thermal Free Energies -1948.950498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.4850 4.5620 4.5877

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9012 -92.1005 -83.0600 0.0000 0.0000 0.2675

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