GENERAL INFO

Title: 000180568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 1 Cl 3 N 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: -2192.24584407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0777 4.3833 -0.4473 4.5359

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3166 -105.7529 -107.1038 -5.7455 0.1002 -0.5038

JOB |

Energies

Energy Value Units
SCF Done: -2192.24587084 Eh
Zero-point correction 0.064958 Eh
Thermal correction to Energy 0.078584 Eh
Thermal correction to Enthalpy 0.079528 Eh
Thermal correction to Gibbs Free Energy 0.023391 Eh
Sum of electronic and zero-point Energies -2192.180913 Eh
Sum of electronic and thermal Energies -2192.167287 Eh
Sum of electronic and thermal Enthalpies -2192.166343 Eh
Sum of electronic and thermal Free Energies -2192.222480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5108 -0.4794 0.0059 4.5362

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8109 -129.3924 -107.1786 -2.6316 0.0458 0.0118

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