GENERAL INFO

Title: 000081539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 Cl 3 P 1 S 3
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: -3150.56973179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1355 0.5000 7.5262 7.6278

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6531 -127.0439 -137.2343 -7.7783 0.3887 -4.2858

JOB |

Energies

Energy Value Units
SCF Done: -3150.56974251 Eh
Zero-point correction 0.174596 Eh
Thermal correction to Energy 0.193080 Eh
Thermal correction to Enthalpy 0.194024 Eh
Thermal correction to Gibbs Free Energy 0.121225 Eh
Sum of electronic and zero-point Energies -3150.395147 Eh
Sum of electronic and thermal Energies -3150.376663 Eh
Sum of electronic and thermal Enthalpies -3150.375719 Eh
Sum of electronic and thermal Free Energies -3150.448517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9122 -1.8895 7.3339 7.6282

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6209 -124.3932 -128.2691 2.5983 3.6589 3.2885

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