GENERAL INFO

Title: 000286265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18N2O4S2
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: -1635.34483432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1919 -0.8555 -0.3854 0.9577

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0884 -120.4845 -135.7404 6.5940 -18.2155 7.0296

JOB |

Energies

Energy Value Units
SCF Done: -1635.34477125 Eh
Zero-point correction 0.287255 Eh
Thermal correction to Energy 0.310078 Eh
Thermal correction to Enthalpy 0.311022 Eh
Thermal correction to Gibbs Free Energy 0.226924 Eh
Sum of electronic and zero-point Energies -1635.057516 Eh
Sum of electronic and thermal Energies -1635.034693 Eh
Sum of electronic and thermal Enthalpies -1635.033749 Eh
Sum of electronic and thermal Free Energies -1635.117847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2024 -0.9354 -0.0397 0.9579

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1442 -118.0895 -139.4296 -0.9036 -18.5032 -0.2034

Report data Creative Commons License
This HTML file Creative Commons License