GENERAL INFO

Title: 000077328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 Cl 4 O 2 S 1
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: -2542.61159216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7745 -0.0004 0.0001 2.7745

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6340 -101.8131 -94.7624 0.0027 -0.0014 -6.4944

JOB |

Energies

Energy Value Units
SCF Done: -2542.61162611 Eh
Zero-point correction 0.077977 Eh
Thermal correction to Energy 0.090375 Eh
Thermal correction to Enthalpy 0.091319 Eh
Thermal correction to Gibbs Free Energy 0.038854 Eh
Sum of electronic and zero-point Energies -2542.533650 Eh
Sum of electronic and thermal Energies -2542.521251 Eh
Sum of electronic and thermal Enthalpies -2542.520307 Eh
Sum of electronic and thermal Free Energies -2542.572772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7746 0.0000 0.0000 2.7746

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1853 -103.9782 -92.5991 0.0000 -0.0001 -4.7149

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