GENERAL INFO

Title: 000248629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11Cl3O2S
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: -2201.12161389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9089 -0.0527 0.1155 2.9116

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3181 -99.0657 -107.0712 0.8614 -2.9497 2.7574

JOB |

Energies

Energy Value Units
SCF Done: -2201.12161727 Eh
Zero-point correction 0.173230 Eh
Thermal correction to Energy 0.188943 Eh
Thermal correction to Enthalpy 0.189888 Eh
Thermal correction to Gibbs Free Energy 0.127214 Eh
Sum of electronic and zero-point Energies -2200.948388 Eh
Sum of electronic and thermal Energies -2200.932674 Eh
Sum of electronic and thermal Enthalpies -2200.931730 Eh
Sum of electronic and thermal Free Energies -2200.994403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7999 0.7713 -0.2084 2.9116

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7409 -101.5854 -105.5416 3.6645 1.2416 -4.0437

Report data Creative Commons License
This HTML file Creative Commons License