GENERAL INFO

Title: 000020115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 Cl 3 O 2 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: -2197.39588810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2648 -2.4125 -4.0909 4.9148

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1367 -107.4064 -104.1764 1.8159 13.4284 0.1631

JOB |

Energies

Energy Value Units
SCF Done: -2197.39592715 Eh
Zero-point correction 0.103743 Eh
Thermal correction to Energy 0.117738 Eh
Thermal correction to Enthalpy 0.118682 Eh
Thermal correction to Gibbs Free Energy 0.061823 Eh
Sum of electronic and zero-point Energies -2197.292184 Eh
Sum of electronic and thermal Energies -2197.278189 Eh
Sum of electronic and thermal Enthalpies -2197.277245 Eh
Sum of electronic and thermal Free Energies -2197.334104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9355 2.6310 4.0445 4.9148

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3725 -108.0117 -105.0096 -2.8523 -14.2382 -1.1394

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