GENERAL INFO

Title: 000102707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 Cl 3 O 3 P 1 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: -2579.99390440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8519 0.6402 1.2127 4.0887

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8189 -117.1415 -126.1194 5.0931 -7.2904 2.5945

JOB |

Energies

Energy Value Units
SCF Done: -2579.99384167 Eh
Zero-point correction 0.181200 Eh
Thermal correction to Energy 0.200916 Eh
Thermal correction to Enthalpy 0.201860 Eh
Thermal correction to Gibbs Free Energy 0.127770 Eh
Sum of electronic and zero-point Energies -2579.812641 Eh
Sum of electronic and thermal Energies -2579.792926 Eh
Sum of electronic and thermal Enthalpies -2579.791982 Eh
Sum of electronic and thermal Free Energies -2579.866071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5092 1.6447 -1.3081 4.0903

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3540 -118.0601 -126.2955 -0.5440 -7.5940 -3.7267

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