GENERAL INFO

Title: 000157025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 11 Cl 1 F 4 N 2 O 6 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: -2432.44865659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5477 -1.4169 1.7924 6.9349

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.4953 -173.6333 -189.7031 5.6939 2.7246 16.1992

JOB |

Energies

Energy Value Units
SCF Done: -2432.44865894 Eh
Zero-point correction 0.254230 Eh
Thermal correction to Energy 0.284162 Eh
Thermal correction to Enthalpy 0.285107 Eh
Thermal correction to Gibbs Free Energy 0.186766 Eh
Sum of electronic and zero-point Energies -2432.194429 Eh
Sum of electronic and thermal Energies -2432.164497 Eh
Sum of electronic and thermal Enthalpies -2432.163552 Eh
Sum of electronic and thermal Free Energies -2432.261893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7310 -0.7767 1.4758 6.9345

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.1640 -179.4274 -186.0269 13.4525 4.9356 17.1608

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