GENERAL INFO

Title: 000192834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 3 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: -2119.09833402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1632 1.3871 3.7106 4.5136

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6962 -88.4117 -83.3477 -1.0957 3.9743 0.9307

JOB |

Energies

Energy Value Units
SCF Done: -2119.09833243 Eh
Zero-point correction 0.063020 Eh
Thermal correction to Energy 0.074381 Eh
Thermal correction to Enthalpy 0.075325 Eh
Thermal correction to Gibbs Free Energy 0.024388 Eh
Sum of electronic and zero-point Energies -2119.035313 Eh
Sum of electronic and thermal Energies -2119.023951 Eh
Sum of electronic and thermal Enthalpies -2119.023007 Eh
Sum of electronic and thermal Free Energies -2119.073944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1688 -3.4544 -1.9327 4.5135

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0453 -84.4543 -86.7274 -2.5152 -4.5748 2.6587

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