GENERAL INFO

Title: 000242868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12Cl3NO2S
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: -2370.43142079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0163 1.5084 -4.6461 5.2846

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5507 -131.4803 -136.0574 -6.2888 9.6498 -14.3676

JOB |

Energies

Energy Value Units
SCF Done: -2370.43132876 Eh
Zero-point correction 0.205270 Eh
Thermal correction to Energy 0.224216 Eh
Thermal correction to Enthalpy 0.225160 Eh
Thermal correction to Gibbs Free Energy 0.154029 Eh
Sum of electronic and zero-point Energies -2370.226059 Eh
Sum of electronic and thermal Energies -2370.207113 Eh
Sum of electronic and thermal Enthalpies -2370.206169 Eh
Sum of electronic and thermal Free Energies -2370.277300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7361 0.1369 -4.9888 5.2840

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1608 -142.7993 -126.4468 -1.1145 -12.4832 10.9851

Report data Creative Commons License
This HTML file Creative Commons License