GENERAL INFO

Title: 000252853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8Cl3NOS
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: -2102.72678421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4707 -0.1652 -1.2057 1.9090

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8202 -88.0372 -94.4470 -1.1109 1.9126 1.2395

JOB |

Energies

Energy Value Units
SCF Done: -2102.72670901 Eh
Zero-point correction 0.129868 Eh
Thermal correction to Energy 0.142720 Eh
Thermal correction to Enthalpy 0.143664 Eh
Thermal correction to Gibbs Free Energy 0.088265 Eh
Sum of electronic and zero-point Energies -2102.596841 Eh
Sum of electronic and thermal Energies -2102.583989 Eh
Sum of electronic and thermal Enthalpies -2102.583045 Eh
Sum of electronic and thermal Free Energies -2102.638444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5720 -0.3079 -1.0383 1.9090

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4929 -87.9701 -94.6605 1.9634 3.2541 -0.9359

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