GENERAL INFO

Title: 000004999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 11 Cl 1 F 4 N 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: -2019.87003088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4069 -4.4553 -0.9186 4.5672

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5506 -170.6549 -158.8413 13.2639 -12.4541 -6.2593

JOB |

Energies

Energy Value Units
SCF Done: -2019.87005160 Eh
Zero-point correction 0.243374 Eh
Thermal correction to Energy 0.265120 Eh
Thermal correction to Enthalpy 0.266064 Eh
Thermal correction to Gibbs Free Energy 0.189205 Eh
Sum of electronic and zero-point Energies -2019.626678 Eh
Sum of electronic and thermal Energies -2019.604931 Eh
Sum of electronic and thermal Enthalpies -2019.603987 Eh
Sum of electronic and thermal Free Energies -2019.680847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0467 4.3095 1.0893 4.5666

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3583 -160.1968 -160.4572 -20.2341 8.6592 -8.8905

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