GENERAL INFO

Title: 000128671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Cl 3 O 3 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: -2233.26355086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0908 -1.1730 -0.9327 3.4349

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1531 -100.4518 -107.0016 -6.2636 -6.3351 2.5568

JOB |

Energies

Energy Value Units
SCF Done: -2233.26352698 Eh
Zero-point correction 0.078857 Eh
Thermal correction to Energy 0.092795 Eh
Thermal correction to Enthalpy 0.093739 Eh
Thermal correction to Gibbs Free Energy 0.036558 Eh
Sum of electronic and zero-point Energies -2233.184670 Eh
Sum of electronic and thermal Energies -2233.170732 Eh
Sum of electronic and thermal Enthalpies -2233.169788 Eh
Sum of electronic and thermal Free Energies -2233.226969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0610 -1.0949 1.1090 3.4349

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2171 -100.9435 -106.9267 5.8325 -6.9223 -2.8965

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