GENERAL INFO

Title: 000260076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H12N2O6S2
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: -2048.30411144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0942 8.6739 0.7894 8.7102

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9567 -179.2461 -171.8593 35.4771 -0.5348 -4.9218

JOB |

Energies

Energy Value Units
SCF Done: -2048.30409308 Eh
Zero-point correction 0.269979 Eh
Thermal correction to Energy 0.295169 Eh
Thermal correction to Enthalpy 0.296113 Eh
Thermal correction to Gibbs Free Energy 0.209190 Eh
Sum of electronic and zero-point Energies -2048.034114 Eh
Sum of electronic and thermal Energies -2048.008925 Eh
Sum of electronic and thermal Enthalpies -2048.007980 Eh
Sum of electronic and thermal Free Energies -2048.094903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4433 -8.1199 -1.9921 8.7104

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6269 -191.6513 -173.1889 -24.4477 -1.7866 -6.6165

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