GENERAL INFO

Title: 000043239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 Cl 2 O 3 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: -2710.07771248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6858 2.2882 0.6357 6.1619

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7775 -127.6132 -159.0971 -5.0726 -0.6543 -0.0038

JOB |

Energies

Energy Value Units
SCF Done: -2710.07770256 Eh
Zero-point correction 0.243093 Eh
Thermal correction to Energy 0.266797 Eh
Thermal correction to Enthalpy 0.267741 Eh
Thermal correction to Gibbs Free Energy 0.185253 Eh
Sum of electronic and zero-point Energies -2709.834610 Eh
Sum of electronic and thermal Energies -2709.810906 Eh
Sum of electronic and thermal Enthalpies -2709.809961 Eh
Sum of electronic and thermal Free Energies -2709.892449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7329 2.1585 -0.6671 6.1621

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0438 -127.0026 -158.7786 3.3004 1.0266 -0.5500

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