GENERAL INFO

Title: 000015649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11313
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: -2809.51060923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4019 1.8073 -1.1758 2.1933

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6413 -145.2383 -162.2468 -0.1038 4.5908 -6.8888

JOB |

Energies

Energy Value Units
SCF Done: -2809.51050061 Eh
Zero-point correction 0.237689 Eh
Thermal correction to Energy 0.261732 Eh
Thermal correction to Enthalpy 0.262676 Eh
Thermal correction to Gibbs Free Energy 0.177715 Eh
Sum of electronic and zero-point Energies -2809.272812 Eh
Sum of electronic and thermal Energies -2809.248768 Eh
Sum of electronic and thermal Enthalpies -2809.247824 Eh
Sum of electronic and thermal Free Energies -2809.332786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2107 2.1318 0.4743 2.1941

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3987 -142.1379 -163.0476 2.3155 7.7646 0.1864

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