GENERAL INFO

Title: 000218694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18ClO2PS3
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: -2650.86977480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9770 1.1151 -0.2075 3.1857

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7710 -149.0424 -164.7688 -3.7818 0.3779 5.5640

JOB |

Energies

Energy Value Units
SCF Done: -2650.86964670 Eh
Zero-point correction 0.286645 Eh
Thermal correction to Energy 0.309639 Eh
Thermal correction to Enthalpy 0.310583 Eh
Thermal correction to Gibbs Free Energy 0.230912 Eh
Sum of electronic and zero-point Energies -2650.583002 Eh
Sum of electronic and thermal Energies -2650.560008 Eh
Sum of electronic and thermal Enthalpies -2650.559064 Eh
Sum of electronic and thermal Free Energies -2650.638734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0369 -0.9248 -0.2605 3.1853

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8903 -148.3442 -164.8520 -4.0792 -0.3801 -5.4656

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