GENERAL INFO

Title: 000106051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 11 Cl 2 N 3 O 8 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: -3210.45013919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3787 -6.0377 0.6995 6.0899

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.9520 -237.5212 -229.0531 -0.9868 -10.0103 20.0952

JOB |

Energies

Energy Value Units
SCF Done: -3210.45013845 Eh
Zero-point correction 0.275789 Eh
Thermal correction to Energy 0.308156 Eh
Thermal correction to Enthalpy 0.309100 Eh
Thermal correction to Gibbs Free Energy 0.207898 Eh
Sum of electronic and zero-point Energies -3210.174349 Eh
Sum of electronic and thermal Energies -3210.141982 Eh
Sum of electronic and thermal Enthalpies -3210.141038 Eh
Sum of electronic and thermal Free Energies -3210.242240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3000 -6.0675 -0.4288 6.0900

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.9422 -238.9037 -227.3698 1.9291 -10.4077 -19.5653

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