GENERAL INFO

Title: 000108091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 Cl 3 N 1 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: -2176.70463400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2214 2.0826 0.5925 3.8815

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5074 -98.4949 -98.5985 -3.3423 3.5936 1.0317

JOB |

Energies

Energy Value Units
SCF Done: -2176.70461420 Eh
Zero-point correction 0.109996 Eh
Thermal correction to Energy 0.124538 Eh
Thermal correction to Enthalpy 0.125482 Eh
Thermal correction to Gibbs Free Energy 0.065202 Eh
Sum of electronic and zero-point Energies -2176.594618 Eh
Sum of electronic and thermal Energies -2176.580077 Eh
Sum of electronic and thermal Enthalpies -2176.579132 Eh
Sum of electronic and thermal Free Energies -2176.639412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2727 2.0215 0.5199 3.8816

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0576 -99.0520 -98.5322 -3.9865 3.0522 1.2294

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