GENERAL INFO

Title: 000255434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24N2O8S2
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: -2281.67782320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0314 -0.4210 -8.8783 8.8884

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.1265 -213.1139 -221.1121 -4.6381 0.0350 -0.6903

JOB |

Energies

Energy Value Units
SCF Done: -2281.67777353 Eh
Zero-point correction 0.420751 Eh
Thermal correction to Energy 0.454092 Eh
Thermal correction to Enthalpy 0.455036 Eh
Thermal correction to Gibbs Free Energy 0.353395 Eh
Sum of electronic and zero-point Energies -2281.257023 Eh
Sum of electronic and thermal Energies -2281.223681 Eh
Sum of electronic and thermal Enthalpies -2281.222737 Eh
Sum of electronic and thermal Free Energies -2281.324379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8883 -0.0136 0.0509 8.8885

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.5739 -200.7704 -201.4198 0.0682 0.0063 -12.8315

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