GENERAL INFO

Title: 000170990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 Cl 1 O 2 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: -1546.87117092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1803 -4.4606 0.9173 4.5575

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3770 -89.0632 -88.4102 -0.7673 -0.6913 -0.4934

JOB |

Energies

Energy Value Units
SCF Done: -1546.87120209 Eh
Zero-point correction 0.169143 Eh
Thermal correction to Energy 0.182918 Eh
Thermal correction to Enthalpy 0.183862 Eh
Thermal correction to Gibbs Free Energy 0.126811 Eh
Sum of electronic and zero-point Energies -1546.702059 Eh
Sum of electronic and thermal Energies -1546.688284 Eh
Sum of electronic and thermal Enthalpies -1546.687340 Eh
Sum of electronic and thermal Free Energies -1546.744391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5281 4.4986 0.5042 4.5574

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7586 -84.8684 -88.6246 -2.2930 0.2117 0.3561

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