GENERAL INFO

Title: 000017303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 3 Cl 2 O 1 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: -1774.09450240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2627 0.6828 -0.0499 3.3337

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3063 -67.7076 -68.2170 0.9309 -0.5056 0.3483

JOB |

Energies

Energy Value Units
SCF Done: -1774.09446946 Eh
Zero-point correction 0.045787 Eh
Thermal correction to Energy 0.054703 Eh
Thermal correction to Enthalpy 0.055647 Eh
Thermal correction to Gibbs Free Energy 0.009966 Eh
Sum of electronic and zero-point Energies -1774.048682 Eh
Sum of electronic and thermal Energies -1774.039767 Eh
Sum of electronic and thermal Enthalpies -1774.038823 Eh
Sum of electronic and thermal Free Energies -1774.084504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0725 -0.2850 1.2625 3.3340

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6263 -67.1830 -66.2727 -1.9006 4.6829 -0.7775

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