GENERAL INFO

Title: 000213267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10Cl3O2PS
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: -2617.83193833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8553 -0.1861 -1.7815 3.3707

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1161 -121.6541 -137.8842 -1.9914 2.5031 -4.7853

JOB |

Energies

Energy Value Units
SCF Done: -2617.83175709 Eh
Zero-point correction 0.173179 Eh
Thermal correction to Energy 0.192329 Eh
Thermal correction to Enthalpy 0.193273 Eh
Thermal correction to Gibbs Free Energy 0.122122 Eh
Sum of electronic and zero-point Energies -2617.658578 Eh
Sum of electronic and thermal Energies -2617.639428 Eh
Sum of electronic and thermal Enthalpies -2617.638484 Eh
Sum of electronic and thermal Free Energies -2617.709635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9644 0.1814 -1.5964 3.3718

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6196 -123.3085 -135.6903 -1.4615 -1.7570 7.1419

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