GENERAL INFO

Title: 000156732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 Cl 2 O 3 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: -2980.05216485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0526 -0.6622 -4.9847 5.8825

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.0064 -183.6588 -177.3281 0.6505 2.7933 -0.8314

JOB |

Energies

Energy Value Units
SCF Done: -2980.05208891 Eh
Zero-point correction 0.346711 Eh
Thermal correction to Energy 0.377157 Eh
Thermal correction to Enthalpy 0.378101 Eh
Thermal correction to Gibbs Free Energy 0.277914 Eh
Sum of electronic and zero-point Energies -2979.705378 Eh
Sum of electronic and thermal Energies -2979.674932 Eh
Sum of electronic and thermal Enthalpies -2979.673988 Eh
Sum of electronic and thermal Free Energies -2979.774175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4959 -3.2144 -4.9030 5.8836

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.8706 -180.9532 -176.7871 0.5292 2.8212 4.0763

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