GENERAL INFO

Title: 000118698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 Cl 1 O 1 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: -1869.68929337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1688 2.7805 -3.2717 4.4498

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4097 -89.8338 -96.3708 5.7357 -2.8366 3.8545

JOB |

Energies

Energy Value Units
SCF Done: -1869.68928543 Eh
Zero-point correction 0.165881 Eh
Thermal correction to Energy 0.181429 Eh
Thermal correction to Enthalpy 0.182373 Eh
Thermal correction to Gibbs Free Energy 0.118995 Eh
Sum of electronic and zero-point Energies -1869.523404 Eh
Sum of electronic and thermal Energies -1869.507856 Eh
Sum of electronic and thermal Enthalpies -1869.506912 Eh
Sum of electronic and thermal Free Energies -1869.570291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8035 -2.6049 -3.5166 4.4495

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5582 -91.0064 -97.1275 4.1769 2.6117 -3.7209

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