GENERAL INFO

Title: 000079347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 Cl 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: -2175.45273203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9909 0.2616 -0.2636 5.0047

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4457 -88.7979 -89.0280 -0.0875 -0.9630 0.0092

JOB |

Energies

Energy Value Units
SCF Done: -2175.45273542 Eh
Zero-point correction 0.099345 Eh
Thermal correction to Energy 0.111757 Eh
Thermal correction to Enthalpy 0.112701 Eh
Thermal correction to Gibbs Free Energy 0.057076 Eh
Sum of electronic and zero-point Energies -2175.353391 Eh
Sum of electronic and thermal Energies -2175.340978 Eh
Sum of electronic and thermal Enthalpies -2175.340034 Eh
Sum of electronic and thermal Free Energies -2175.395659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0032 0.0841 -0.0890 5.0047

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1186 -88.7985 -88.9508 0.0066 -0.8050 -0.0258

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