GENERAL INFO

Title: 000179319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 10 Cl 1 F 9 N 2 O 1 S 2
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: -3105.36223942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7908 -0.8793 2.5941 2.8509

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.3240 -229.9970 -222.9977 19.7309 -11.3092 -1.7773

JOB |

Energies

Energy Value Units
SCF Done: -3105.36229977 Eh
Zero-point correction 0.266258 Eh
Thermal correction to Energy 0.299239 Eh
Thermal correction to Enthalpy 0.300184 Eh
Thermal correction to Gibbs Free Energy 0.193324 Eh
Sum of electronic and zero-point Energies -3105.096041 Eh
Sum of electronic and thermal Energies -3105.063060 Eh
Sum of electronic and thermal Enthalpies -3105.062116 Eh
Sum of electronic and thermal Free Energies -3105.168976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0688 2.2010 1.4634 2.8510

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.3897 -220.2449 -228.2594 19.9781 -4.0685 2.4950

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