GENERAL INFO

Title: 000257508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C2H3Cl3O4S
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: -2156.26053556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0002 0.9549 2.3223 4.7230

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1987 -85.6076 -81.3758 3.3215 -6.7314 3.9183

JOB |

Energies

Energy Value Units
SCF Done: -2156.26049293 Eh
Zero-point correction 0.056342 Eh
Thermal correction to Energy 0.070647 Eh
Thermal correction to Enthalpy 0.071592 Eh
Thermal correction to Gibbs Free Energy 0.009269 Eh
Sum of electronic and zero-point Energies -2156.204151 Eh
Sum of electronic and thermal Energies -2156.189845 Eh
Sum of electronic and thermal Enthalpies -2156.188901 Eh
Sum of electronic and thermal Free Energies -2156.251224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5370 0.1392 -1.3019 4.7222

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1298 -85.7510 -79.3578 -4.1922 -3.3114 -2.9412

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