GENERAL INFO

Title: 000116443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 Cl 2 O 2 P 1 S 3
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: -2954.39676292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9501 2.4708 0.2036 3.8534

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6612 -133.8176 -150.2780 0.2332 12.1439 -5.1102

JOB |

Energies

Energy Value Units
SCF Done: -2954.39685841 Eh
Zero-point correction 0.185013 Eh
Thermal correction to Energy 0.206580 Eh
Thermal correction to Enthalpy 0.207525 Eh
Thermal correction to Gibbs Free Energy 0.130223 Eh
Sum of electronic and zero-point Energies -2954.211845 Eh
Sum of electronic and thermal Energies -2954.190278 Eh
Sum of electronic and thermal Enthalpies -2954.189334 Eh
Sum of electronic and thermal Free Energies -2954.266636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9339 1.5726 1.9424 3.8540

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2177 -146.8219 -132.4223 -14.1906 3.0451 0.7351

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