GENERAL INFO

Title: 000177776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 3 Cl 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: -1893.82109626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5608 -0.4295 1.1767 1.3725

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3804 -70.0249 -68.3165 3.2828 -1.2360 2.1414

JOB |

Energies

Energy Value Units
SCF Done: -1893.82111900 Eh
Zero-point correction 0.050419 Eh
Thermal correction to Energy 0.059194 Eh
Thermal correction to Enthalpy 0.060138 Eh
Thermal correction to Gibbs Free Energy 0.014660 Eh
Sum of electronic and zero-point Energies -1893.770700 Eh
Sum of electronic and thermal Energies -1893.761925 Eh
Sum of electronic and thermal Enthalpies -1893.760981 Eh
Sum of electronic and thermal Free Energies -1893.806459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5551 0.2396 1.2320 1.3724

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6301 -69.0679 -68.9706 2.9884 1.7810 -2.1992

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