GENERAL INFO

Title: 000277273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H15Cl2N3O6S
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: -2778.96612955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7104 0.6937 2.2190 3.5709

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6762 -219.3839 -224.6017 -18.2131 24.2727 13.6364

JOB |

Energies

Energy Value Units
SCF Done: -2778.96619640 Eh
Zero-point correction 0.332834 Eh
Thermal correction to Energy 0.364103 Eh
Thermal correction to Enthalpy 0.365047 Eh
Thermal correction to Gibbs Free Energy 0.267671 Eh
Sum of electronic and zero-point Energies -2778.633362 Eh
Sum of electronic and thermal Energies -2778.602093 Eh
Sum of electronic and thermal Enthalpies -2778.601149 Eh
Sum of electronic and thermal Free Energies -2778.698525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7202 -0.2365 2.3010 3.5707

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3220 -220.7965 -220.5036 -23.9844 -21.9151 -12.9219

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