GENERAL INFO

Title: 000268844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22N2O4S2
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: -1979.79149226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6172 2.3083 -3.5612 4.2885

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3341 -191.4483 -190.8201 35.2376 5.3793 -9.5994

JOB |

Energies

Energy Value Units
SCF Done: -1979.79148471 Eh
Zero-point correction 0.377414 Eh
Thermal correction to Energy 0.406062 Eh
Thermal correction to Enthalpy 0.407006 Eh
Thermal correction to Gibbs Free Energy 0.313837 Eh
Sum of electronic and zero-point Energies -1979.414070 Eh
Sum of electronic and thermal Energies -1979.385423 Eh
Sum of electronic and thermal Enthalpies -1979.384478 Eh
Sum of electronic and thermal Free Energies -1979.477648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1121 0.9684 -4.1764 4.2886

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2096 -193.5545 -184.6789 37.2718 10.5701 -5.4158

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