GENERAL INFO

Title: 000225969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H3Cl3OS3
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: -2764.92488944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1701 -3.2217 -1.6437 3.8014

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2256 -95.0635 -102.9263 10.5275 4.5562 -0.2963

JOB |

Energies

Energy Value Units
SCF Done: -2764.92493563 Eh
Zero-point correction 0.057938 Eh
Thermal correction to Energy 0.071422 Eh
Thermal correction to Enthalpy 0.072366 Eh
Thermal correction to Gibbs Free Energy 0.014604 Eh
Sum of electronic and zero-point Energies -2764.866997 Eh
Sum of electronic and thermal Energies -2764.853514 Eh
Sum of electronic and thermal Enthalpies -2764.852570 Eh
Sum of electronic and thermal Free Energies -2764.910332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7072 3.3958 -0.0447 3.8010

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2122 -100.0676 -101.1020 13.9999 1.0578 1.8580

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