GENERAL INFO

Title: 000014662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -2809.51115345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3398 1.2737 0.6657 1.4768

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1622 -144.4507 -156.8329 2.8974 -3.3648 -5.8073

JOB |

Energies

Energy Value Units
SCF Done: -2809.51108453 Eh
Zero-point correction 0.237754 Eh
Thermal correction to Energy 0.261754 Eh
Thermal correction to Enthalpy 0.262698 Eh
Thermal correction to Gibbs Free Energy 0.178767 Eh
Sum of electronic and zero-point Energies -2809.273330 Eh
Sum of electronic and thermal Energies -2809.249331 Eh
Sum of electronic and thermal Enthalpies -2809.248387 Eh
Sum of electronic and thermal Free Energies -2809.332317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2099 1.1771 -0.8635 1.4748

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2893 -142.6606 -158.6134 -3.4333 -1.8441 3.7210

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