GENERAL INFO

Title: 000149268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84198
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: -2122.38784715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0564 -3.1215 -0.9065 3.2509

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3125 -99.3159 -96.8224 5.9636 1.7110 0.2269

JOB |

Energies

Energy Value Units
SCF Done: -2122.38786697 Eh
Zero-point correction 0.101086 Eh
Thermal correction to Energy 0.114295 Eh
Thermal correction to Enthalpy 0.115239 Eh
Thermal correction to Gibbs Free Energy 0.059023 Eh
Sum of electronic and zero-point Energies -2122.286781 Eh
Sum of electronic and thermal Energies -2122.273572 Eh
Sum of electronic and thermal Enthalpies -2122.272628 Eh
Sum of electronic and thermal Free Energies -2122.328844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0029 -3.2511 -0.0054 3.2511

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5179 -98.2130 -97.1345 -7.9278 -0.0152 0.0222

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