GENERAL INFO

Title: 000230253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18Cl4O2S4
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: -4125.66451654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0118 0.0364 -5.7774 5.7775

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.9589 -223.4598 -214.5494 -8.0188 -0.0049 0.0125

JOB |

Energies

Energy Value Units
SCF Done: -4125.66447197 Eh
Zero-point correction 0.296293 Eh
Thermal correction to Energy 0.325984 Eh
Thermal correction to Enthalpy 0.326928 Eh
Thermal correction to Gibbs Free Energy 0.227779 Eh
Sum of electronic and zero-point Energies -4125.368179 Eh
Sum of electronic and thermal Energies -4125.338488 Eh
Sum of electronic and thermal Enthalpies -4125.337543 Eh
Sum of electronic and thermal Free Energies -4125.436693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0265 -0.0296 -5.7776 5.7778

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.3774 -225.0470 -211.9222 -1.9693 0.1547 -0.0285

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