GENERAL INFO

Title: 000280967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20N2O4S2
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: -1978.77200115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2778 -1.5687 1.5338 4.8076

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.5282 -133.3680 -178.2331 2.4173 19.0897 4.7330

JOB |

Energies

Energy Value Units
SCF Done: -1978.77187513 Eh
Zero-point correction 0.356652 Eh
Thermal correction to Energy 0.385121 Eh
Thermal correction to Enthalpy 0.386065 Eh
Thermal correction to Gibbs Free Energy 0.290533 Eh
Sum of electronic and zero-point Energies -1978.415223 Eh
Sum of electronic and thermal Energies -1978.386754 Eh
Sum of electronic and thermal Enthalpies -1978.385810 Eh
Sum of electronic and thermal Free Energies -1978.481342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7108 0.1322 -0.9472 4.8069

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.9644 -135.7341 -183.9838 11.0444 -18.4390 8.9180

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