GENERAL INFO

Title: 000210918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H8Cl3NOS
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: -2064.70644768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0074 -0.5055 -0.2803 5.0406

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7958 -86.2015 -88.7915 -2.2840 -0.1168 -2.9781

JOB |

Energies

Energy Value Units
SCF Done: -2064.70639078 Eh
Zero-point correction 0.122156 Eh
Thermal correction to Energy 0.136081 Eh
Thermal correction to Enthalpy 0.137025 Eh
Thermal correction to Gibbs Free Energy 0.079091 Eh
Sum of electronic and zero-point Energies -2064.584235 Eh
Sum of electronic and thermal Energies -2064.570309 Eh
Sum of electronic and thermal Enthalpies -2064.569365 Eh
Sum of electronic and thermal Free Energies -2064.627300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9872 -0.0368 -0.7317 5.0407

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6328 -84.8605 -90.1260 -0.5256 -1.0713 2.0649

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