GENERAL INFO

Title: 000128257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 Cl 6 N 3 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: -4132.88384040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1134 -4.9503 5.1611 8.2500

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.9473 -223.8488 -216.1745 10.0670 7.3620 5.9069

JOB |

Energies

Energy Value Units
SCF Done: -4132.88376602 Eh
Zero-point correction 0.382675 Eh
Thermal correction to Energy 0.416736 Eh
Thermal correction to Enthalpy 0.417680 Eh
Thermal correction to Gibbs Free Energy 0.310757 Eh
Sum of electronic and zero-point Energies -4132.501091 Eh
Sum of electronic and thermal Energies -4132.467030 Eh
Sum of electronic and thermal Enthalpies -4132.466086 Eh
Sum of electronic and thermal Free Energies -4132.573009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3245 4.6084 5.3041 8.2506

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.5346 -222.2494 -216.4280 14.2405 -8.3575 -1.7804

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