GENERAL INFO

Title: 000180846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 8 Cl 3 F 5 N 2 O 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: -3225.10150295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4845 -6.3668 -0.1727 9.8277

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.9881 -210.9299 -199.4127 29.8199 -2.2719 3.2628

JOB |

Energies

Energy Value Units
SCF Done: -3225.10147738 Eh
Zero-point correction 0.218751 Eh
Thermal correction to Energy 0.248417 Eh
Thermal correction to Enthalpy 0.249362 Eh
Thermal correction to Gibbs Free Energy 0.150907 Eh
Sum of electronic and zero-point Energies -3224.882726 Eh
Sum of electronic and thermal Energies -3224.853060 Eh
Sum of electronic and thermal Enthalpies -3224.852116 Eh
Sum of electronic and thermal Free Energies -3224.950570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4645 6.0862 1.9573 9.8280

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2028 -210.6142 -201.5074 30.9771 13.2902 -5.4022

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