GENERAL INFO

Title: 000130699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 14 Cl 2 N 2 O 10 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: -3574.21208022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0027 -5.9935 -0.0007 5.9935

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.8355 -254.6785 -248.5707 -0.0100 -20.8737 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -3574.21207552 Eh
Zero-point correction 0.349586 Eh
Thermal correction to Energy 0.389537 Eh
Thermal correction to Enthalpy 0.390482 Eh
Thermal correction to Gibbs Free Energy 0.270346 Eh
Sum of electronic and zero-point Energies -3573.862489 Eh
Sum of electronic and thermal Energies -3573.822538 Eh
Sum of electronic and thermal Enthalpies -3573.821594 Eh
Sum of electronic and thermal Free Energies -3573.941729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0023 -5.9935 0.0010 5.9935

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.8794 -258.6559 -247.5290 0.0092 -20.6910 0.0037

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