GENERAL INFO

Title: 000211343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H6Cl3NS
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: -1988.38357970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8414 -1.3714 1.5897 4.3777

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5059 -85.9094 -78.4642 3.4949 0.8282 -2.4872

JOB |

Energies

Energy Value Units
SCF Done: -1988.38358214 Eh
Zero-point correction 0.099382 Eh
Thermal correction to Energy 0.109438 Eh
Thermal correction to Enthalpy 0.110382 Eh
Thermal correction to Gibbs Free Energy 0.062830 Eh
Sum of electronic and zero-point Energies -1988.284200 Eh
Sum of electronic and thermal Energies -1988.274144 Eh
Sum of electronic and thermal Enthalpies -1988.273200 Eh
Sum of electronic and thermal Free Energies -1988.320753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5936 -1.9960 -1.5051 4.3776

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9074 -84.2593 -77.8177 -6.0602 0.1496 1.8687

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