GENERAL INFO

Title: 000179316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 8 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: -2668.14293592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7227 -1.5145 0.3290 2.3172

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.9607 -195.6173 -206.3199 11.9626 -8.3233 3.4550

JOB |

Energies

Energy Value Units
SCF Done: -2668.14287072 Eh
Zero-point correction 0.237226 Eh
Thermal correction to Energy 0.266187 Eh
Thermal correction to Enthalpy 0.267131 Eh
Thermal correction to Gibbs Free Energy 0.171723 Eh
Sum of electronic and zero-point Energies -2667.905645 Eh
Sum of electronic and thermal Energies -2667.876684 Eh
Sum of electronic and thermal Enthalpies -2667.875740 Eh
Sum of electronic and thermal Free Energies -2667.971148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6315 1.3081 0.9976 2.3169

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.2915 -203.0798 -196.3759 -11.4758 -5.2388 4.4110

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