GENERAL INFO

Title: 000179314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 10 Cl 1 F 9 N 2 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: -2630.30505160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2071 2.4375 -0.0910 2.4479

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.3122 -193.4555 -190.6334 8.7788 4.3182 -1.3089

JOB |

Energies

Energy Value Units
SCF Done: -2630.30497189 Eh
Zero-point correction 0.246335 Eh
Thermal correction to Energy 0.276644 Eh
Thermal correction to Enthalpy 0.277589 Eh
Thermal correction to Gibbs Free Energy 0.178468 Eh
Sum of electronic and zero-point Energies -2630.058637 Eh
Sum of electronic and thermal Energies -2630.028328 Eh
Sum of electronic and thermal Enthalpies -2630.027383 Eh
Sum of electronic and thermal Free Energies -2630.126504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0386 2.4368 0.2303 2.4480

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.0677 -191.5425 -191.3276 5.9312 6.2270 -1.8466

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