GENERAL INFO

Title: 000257559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20N2O6S2
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: -2052.89942675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0075 6.0029 -0.0277 6.0029

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3740 -158.9368 -200.3126 0.2006 49.6042 -0.1575

JOB |

Energies

Energy Value Units
SCF Done: -2052.89941785 Eh
Zero-point correction 0.354001 Eh
Thermal correction to Energy 0.381962 Eh
Thermal correction to Enthalpy 0.382906 Eh
Thermal correction to Gibbs Free Energy 0.292920 Eh
Sum of electronic and zero-point Energies -2052.545417 Eh
Sum of electronic and thermal Energies -2052.517456 Eh
Sum of electronic and thermal Enthalpies -2052.516512 Eh
Sum of electronic and thermal Free Energies -2052.606498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0081 6.0030 -0.0052 6.0030

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3077 -155.7893 -198.3785 0.0673 50.1288 -0.0639

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