GENERAL INFO

Title: 000096353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 Cl 3 N 1 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: -2140.77843621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0261 -0.5485 -0.2388 9.0459

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6750 -99.1197 -99.9757 -1.5541 1.6913 3.2555

JOB |

Energies

Energy Value Units
SCF Done: -2140.77836432 Eh
Zero-point correction 0.133973 Eh
Thermal correction to Energy 0.146727 Eh
Thermal correction to Enthalpy 0.147671 Eh
Thermal correction to Gibbs Free Energy 0.093380 Eh
Sum of electronic and zero-point Energies -2140.644391 Eh
Sum of electronic and thermal Energies -2140.631637 Eh
Sum of electronic and thermal Enthalpies -2140.630693 Eh
Sum of electronic and thermal Free Energies -2140.684984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8990 1.3557 0.8980 9.0464

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5445 -102.3536 -97.2841 -0.5234 1.2255 -2.6480

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