GENERAL INFO

Title: 000108864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 13 Cl 1 N 2 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: -2735.08057668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9844 7.3313 2.9347 9.9082

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.4743 -220.0056 -220.5575 10.2893 15.2959 3.5934

JOB |

Energies

Energy Value Units
SCF Done: -2735.08056846 Eh
Zero-point correction 0.299754 Eh
Thermal correction to Energy 0.328713 Eh
Thermal correction to Enthalpy 0.329657 Eh
Thermal correction to Gibbs Free Energy 0.241265 Eh
Sum of electronic and zero-point Energies -2734.780815 Eh
Sum of electronic and thermal Energies -2734.751856 Eh
Sum of electronic and thermal Enthalpies -2734.750912 Eh
Sum of electronic and thermal Free Energies -2734.839304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7813 -7.0013 -1.7822 9.9086

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.8627 -213.2229 -222.6607 -7.5141 -11.6266 4.6866

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