GENERAL INFO

Title: 000212596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H8Cl3NO2S
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: -2139.72456894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8360 2.9844 -2.8900 5.0301

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5296 -100.0952 -94.5376 0.7984 -2.2973 -7.2328

JOB |

Energies

Energy Value Units
SCF Done: -2139.72451349 Eh
Zero-point correction 0.126743 Eh
Thermal correction to Energy 0.141071 Eh
Thermal correction to Enthalpy 0.142015 Eh
Thermal correction to Gibbs Free Energy 0.081174 Eh
Sum of electronic and zero-point Energies -2139.597770 Eh
Sum of electronic and thermal Energies -2139.583443 Eh
Sum of electronic and thermal Enthalpies -2139.582499 Eh
Sum of electronic and thermal Free Energies -2139.643339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7304 2.0177 3.7114 5.0300

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9360 -101.9190 -92.6695 -1.1481 -0.5405 6.1528

Report data Creative Commons License
This HTML file Creative Commons License