GENERAL INFO

Title: 000059811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 Cl 3 N 2 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: -2271.27330308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7276 0.1764 -1.5807 1.7490

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9115 -107.9721 -113.1523 -2.7041 -6.7276 2.6410

JOB |

Energies

Energy Value Units
SCF Done: -2271.27334593 Eh
Zero-point correction 0.154870 Eh
Thermal correction to Energy 0.172259 Eh
Thermal correction to Enthalpy 0.173203 Eh
Thermal correction to Gibbs Free Energy 0.104422 Eh
Sum of electronic and zero-point Energies -2271.118476 Eh
Sum of electronic and thermal Energies -2271.101087 Eh
Sum of electronic and thermal Enthalpies -2271.100143 Eh
Sum of electronic and thermal Free Energies -2271.168924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7024 -1.5763 -0.2848 1.7490

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3304 -112.3182 -108.2244 -7.6364 0.7081 -3.1406

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