GENERAL INFO

Title: 000087718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 Cl 2 O 2 P 1 S 2
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: -2674.19475361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6859 1.4847 0.6625 3.1396

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3518 -141.4785 -158.0203 1.1325 -0.3657 6.7499

JOB |

Energies

Energy Value Units
SCF Done: -2674.19464681 Eh
Zero-point correction 0.268372 Eh
Thermal correction to Energy 0.291988 Eh
Thermal correction to Enthalpy 0.292932 Eh
Thermal correction to Gibbs Free Energy 0.210649 Eh
Sum of electronic and zero-point Energies -2673.926275 Eh
Sum of electronic and thermal Energies -2673.902659 Eh
Sum of electronic and thermal Enthalpies -2673.901715 Eh
Sum of electronic and thermal Free Energies -2673.983997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8659 -1.0838 0.6816 3.1389

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1802 -140.5630 -158.7409 0.7011 0.5734 -5.9381

Report data Creative Commons License
This HTML file Creative Commons License