GENERAL INFO

Title: 000291508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20N2O4S
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: -1580.85571358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3766 3.8590 -2.1691 4.6359

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7578 -152.3143 -163.9248 -5.1790 -8.4567 9.5730

JOB |

Energies

Energy Value Units
SCF Done: -1580.85578205 Eh
Zero-point correction 0.362237 Eh
Thermal correction to Energy 0.385970 Eh
Thermal correction to Enthalpy 0.386915 Eh
Thermal correction to Gibbs Free Energy 0.307718 Eh
Sum of electronic and zero-point Energies -1580.493545 Eh
Sum of electronic and thermal Energies -1580.469812 Eh
Sum of electronic and thermal Enthalpies -1580.468867 Eh
Sum of electronic and thermal Free Energies -1580.548064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1707 -1.8518 -3.6535 4.6356

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4953 -155.4177 -168.5453 5.7829 3.3652 5.8230

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