GENERAL INFO

Title: 000144782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 3 Cl 3 O 1 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: -2006.99748452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8779 -0.4751 -3.6337 3.7683

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5706 -79.2588 -76.4699 1.3732 4.9884 0.1045

JOB |

Energies

Energy Value Units
SCF Done: -2006.99750497 Eh
Zero-point correction 0.061542 Eh
Thermal correction to Energy 0.072507 Eh
Thermal correction to Enthalpy 0.073451 Eh
Thermal correction to Gibbs Free Energy 0.021965 Eh
Sum of electronic and zero-point Energies -2006.935963 Eh
Sum of electronic and thermal Energies -2006.924998 Eh
Sum of electronic and thermal Enthalpies -2006.924054 Eh
Sum of electronic and thermal Free Energies -2006.975540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3572 0.4039 3.4924 3.7686

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3561 -79.3162 -74.1593 -1.4464 -4.3416 0.1382

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