GENERAL INFO

Title: 000180856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 9 Cl 2 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: -2765.73004780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1699 6.9536 0.7712 9.3281

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2391 -199.9875 -185.2862 -27.2927 3.2576 3.7182

JOB |

Energies

Energy Value Units
SCF Done: -2765.72997946 Eh
Zero-point correction 0.228235 Eh
Thermal correction to Energy 0.256669 Eh
Thermal correction to Enthalpy 0.257613 Eh
Thermal correction to Gibbs Free Energy 0.161674 Eh
Sum of electronic and zero-point Energies -2765.501745 Eh
Sum of electronic and thermal Energies -2765.473310 Eh
Sum of electronic and thermal Enthalpies -2765.472366 Eh
Sum of electronic and thermal Free Energies -2765.568305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0559 -6.5824 2.6486 9.3283

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5806 -200.4473 -185.2286 -31.7119 5.8626 2.6793

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