GENERAL INFO

Title: 000016773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -3032.91744047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9984 1.5648 -2.3792 3.4789

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4658 -143.7025 -160.8656 -4.3202 -1.1052 -2.1531

JOB |

Energies

Energy Value Units
SCF Done: -3032.91739789 Eh
Zero-point correction 0.240833 Eh
Thermal correction to Energy 0.265119 Eh
Thermal correction to Enthalpy 0.266063 Eh
Thermal correction to Gibbs Free Energy 0.181371 Eh
Sum of electronic and zero-point Energies -3032.676565 Eh
Sum of electronic and thermal Energies -3032.652279 Eh
Sum of electronic and thermal Enthalpies -3032.651334 Eh
Sum of electronic and thermal Free Energies -3032.736027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8739 2.3110 1.8028 3.4788

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1431 -144.0300 -160.1092 4.1995 -3.1529 -2.5675

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