GENERAL INFO

Title: 000032458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 Cl 6 N 3 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: -3983.72691298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3711 -0.4119 0.0345 5.3870

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.0273 -222.7337 -208.7335 -0.6288 -0.2034 0.0239

JOB |

Energies

Energy Value Units
SCF Done: -3983.72690608 Eh
Zero-point correction 0.394324 Eh
Thermal correction to Energy 0.426909 Eh
Thermal correction to Enthalpy 0.427854 Eh
Thermal correction to Gibbs Free Energy 0.320154 Eh
Sum of electronic and zero-point Energies -3983.332582 Eh
Sum of electronic and thermal Energies -3983.299997 Eh
Sum of electronic and thermal Enthalpies -3983.299053 Eh
Sum of electronic and thermal Free Energies -3983.406753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3724 -0.3952 -0.0195 5.3870

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.6203 -222.6597 -208.7321 1.6413 -0.0163 0.0339

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