GENERAL INFO

Title: 000291517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H18N2O4S2
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: -2091.58859185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0969 -8.8991 1.2434 8.9861

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5961 -203.6479 -196.2789 3.9373 3.2365 2.6359

JOB |

Energies

Energy Value Units
SCF Done: -2091.58858859 Eh
Zero-point correction 0.352405 Eh
Thermal correction to Energy 0.380347 Eh
Thermal correction to Enthalpy 0.381292 Eh
Thermal correction to Gibbs Free Energy 0.290769 Eh
Sum of electronic and zero-point Energies -2091.236184 Eh
Sum of electronic and thermal Energies -2091.208241 Eh
Sum of electronic and thermal Enthalpies -2091.207297 Eh
Sum of electronic and thermal Free Energies -2091.297819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0245 8.9639 -0.6298 8.9860

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6915 -199.5228 -195.8870 -4.1847 -3.7662 1.7506

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