GENERAL INFO

Title: 000171480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -2331.35440545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0764 0.2364 0.5701 4.1228

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8733 -135.7612 -118.5278 -2.7571 0.1686 0.2282

JOB |

Energies

Energy Value Units
SCF Done: -2331.35442576 Eh
Zero-point correction 0.180381 Eh
Thermal correction to Energy 0.196569 Eh
Thermal correction to Enthalpy 0.197513 Eh
Thermal correction to Gibbs Free Energy 0.134892 Eh
Sum of electronic and zero-point Energies -2331.174045 Eh
Sum of electronic and thermal Energies -2331.157857 Eh
Sum of electronic and thermal Enthalpies -2331.156913 Eh
Sum of electronic and thermal Free Energies -2331.219534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0455 0.1772 0.7766 4.1232

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3043 -135.8229 -118.7440 -2.6368 -0.0989 0.5554

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