GENERAL INFO

Title: 000180630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 Cl 3 O 1 S 1
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: -2122.33878067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7106 -3.2663 2.0431 3.9177

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4077 -104.0425 -97.2391 5.1097 -6.5064 1.8659

JOB |

Energies

Energy Value Units
SCF Done: -2122.33878047 Eh
Zero-point correction 0.100222 Eh
Thermal correction to Energy 0.113157 Eh
Thermal correction to Enthalpy 0.114101 Eh
Thermal correction to Gibbs Free Energy 0.059581 Eh
Sum of electronic and zero-point Energies -2122.238559 Eh
Sum of electronic and thermal Energies -2122.225624 Eh
Sum of electronic and thermal Enthalpies -2122.224680 Eh
Sum of electronic and thermal Free Energies -2122.279199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2172 3.2263 1.8595 3.9177

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4211 -105.7449 -97.3255 4.7856 6.2209 -2.5489

Report data Creative Commons License
This HTML file Creative Commons License