GENERAL INFO

Title: 000148804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 Cl 3 O 3 S 1
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: -2120.31229046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6951 2.7351 -0.0004 3.2177

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1034 -85.1504 -92.4518 14.2622 0.0292 0.0178

JOB |

Energies

Energy Value Units
SCF Done: -2120.31228882 Eh
Zero-point correction 0.084017 Eh
Thermal correction to Energy 0.096247 Eh
Thermal correction to Enthalpy 0.097191 Eh
Thermal correction to Gibbs Free Energy 0.043356 Eh
Sum of electronic and zero-point Energies -2120.228272 Eh
Sum of electronic and thermal Energies -2120.216042 Eh
Sum of electronic and thermal Enthalpies -2120.215098 Eh
Sum of electronic and thermal Free Energies -2120.268933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7011 2.7313 0.0098 3.2177

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6884 -85.3933 -92.4516 15.2936 0.0850 0.0393

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