GENERAL INFO

Title: 000242987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18Cl3N2O3PS
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: -2997.36733340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0804 1.4350 0.4733 3.4311

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.8036 -188.3450 -174.5831 5.1967 -3.3254 -3.1898

JOB |

Energies

Energy Value Units
SCF Done: -2997.36714217 Eh
Zero-point correction 0.310687 Eh
Thermal correction to Energy 0.335635 Eh
Thermal correction to Enthalpy 0.336579 Eh
Thermal correction to Gibbs Free Energy 0.252436 Eh
Sum of electronic and zero-point Energies -2997.056455 Eh
Sum of electronic and thermal Energies -2997.031508 Eh
Sum of electronic and thermal Enthalpies -2997.030563 Eh
Sum of electronic and thermal Free Energies -2997.114706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5758 0.5173 -2.2027 3.4284

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.8865 -177.0261 -185.5695 -7.8597 1.5136 4.1148

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