GENERAL INFO

Title: 000174929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 Cl 1 F 2 N 7 O 7 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: -3133.32703392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7924 7.8633 4.6746 9.3218

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.3316 -249.6027 -257.9232 -1.8543 -21.6637 3.5182

JOB |

Energies

Energy Value Units
SCF Done: -3133.32702441 Eh
Zero-point correction 0.332280 Eh
Thermal correction to Energy 0.370092 Eh
Thermal correction to Enthalpy 0.371037 Eh
Thermal correction to Gibbs Free Energy 0.255731 Eh
Sum of electronic and zero-point Energies -3132.994744 Eh
Sum of electronic and thermal Energies -3132.956932 Eh
Sum of electronic and thermal Enthalpies -3132.955988 Eh
Sum of electronic and thermal Free Energies -3133.071294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0807 -1.5718 -8.9492 9.3214

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.0491 -257.5839 -251.1744 -14.9154 16.7097 3.9974

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