GENERAL INFO

Title: 000180864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 Cl 1 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: -2345.63161651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9270 -1.4395 2.0737 11.2148

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6792 -179.2383 -193.0478 -1.4426 3.9818 -1.6400

JOB |

Energies

Energy Value Units
SCF Done: -2345.63169311 Eh
Zero-point correction 0.266283 Eh
Thermal correction to Energy 0.294500 Eh
Thermal correction to Enthalpy 0.295444 Eh
Thermal correction to Gibbs Free Energy 0.202634 Eh
Sum of electronic and zero-point Energies -2345.365410 Eh
Sum of electronic and thermal Energies -2345.337193 Eh
Sum of electronic and thermal Enthalpies -2345.336249 Eh
Sum of electronic and thermal Free Energies -2345.429059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9620 -2.3308 -0.4225 11.2150

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4706 -192.6210 -179.1445 -0.5834 -5.2899 2.1858

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