GENERAL INFO

Title: 000247184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19Cl3OS
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: -2244.94425145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1102 0.5264 -0.0101 3.1545

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4910 -125.9765 -117.5847 -1.1773 2.0890 -1.6353

JOB |

Energies

Energy Value Units
SCF Done: -2244.94423994 Eh
Zero-point correction 0.273650 Eh
Thermal correction to Energy 0.294063 Eh
Thermal correction to Enthalpy 0.295007 Eh
Thermal correction to Gibbs Free Energy 0.220075 Eh
Sum of electronic and zero-point Energies -2244.670590 Eh
Sum of electronic and thermal Energies -2244.650177 Eh
Sum of electronic and thermal Enthalpies -2244.649233 Eh
Sum of electronic and thermal Free Energies -2244.724165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1034 0.5582 -0.0854 3.1544

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6115 -125.7586 -117.7353 0.7372 1.5344 2.1520

Report data Creative Commons License
This HTML file Creative Commons License