GENERAL INFO

Title: 000198742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 4 Cl 1 F 9 N 2 O 1 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: -2437.43339131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6062 -0.1745 -0.9588 1.8787

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.4358 -167.6517 -183.9534 -1.4394 14.9694 2.0337

JOB |

Energies

Energy Value Units
SCF Done: -2437.43335452 Eh
Zero-point correction 0.158997 Eh
Thermal correction to Energy 0.183100 Eh
Thermal correction to Enthalpy 0.184044 Eh
Thermal correction to Gibbs Free Energy 0.099548 Eh
Sum of electronic and zero-point Energies -2437.274358 Eh
Sum of electronic and thermal Energies -2437.250254 Eh
Sum of electronic and thermal Enthalpies -2437.249310 Eh
Sum of electronic and thermal Free Energies -2437.333806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6492 -0.8184 -0.3722 1.8784

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.1797 -182.4145 -167.5016 -14.1692 -1.6451 -0.7548

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