GENERAL INFO

Title: 000262328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H16N2O10S2
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: -2579.19390623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0099 0.4289 0.2181 0.4812

Quadrupole moment

XX YY ZZ XY XZ YZ
-333.5868 -225.4904 -253.0108 -3.2887 7.9367 15.4463

JOB |

Energies

Energy Value Units
SCF Done: -2579.19374001 Eh
Zero-point correction 0.357373 Eh
Thermal correction to Energy 0.391293 Eh
Thermal correction to Enthalpy 0.392237 Eh
Thermal correction to Gibbs Free Energy 0.283914 Eh
Sum of electronic and zero-point Energies -2578.836367 Eh
Sum of electronic and thermal Energies -2578.802447 Eh
Sum of electronic and thermal Enthalpies -2578.801503 Eh
Sum of electronic and thermal Free Energies -2578.909826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0122 -0.4801 -0.0387 0.4818

Quadrupole moment

XX YY ZZ XY XZ YZ
-333.3782 -219.2093 -259.4513 1.3851 -9.3259 5.3204

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