GENERAL INFO

Title: 000257583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17NO2S2
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: -1429.46848078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6060 2.9033 -6.3063 7.4156

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9093 -111.5596 -119.4681 -3.2974 7.4688 7.4439

JOB |

Energies

Energy Value Units
SCF Done: -1429.46852326 Eh
Zero-point correction 0.258022 Eh
Thermal correction to Energy 0.278050 Eh
Thermal correction to Enthalpy 0.278994 Eh
Thermal correction to Gibbs Free Energy 0.205443 Eh
Sum of electronic and zero-point Energies -1429.210501 Eh
Sum of electronic and thermal Energies -1429.190473 Eh
Sum of electronic and thermal Enthalpies -1429.189529 Eh
Sum of electronic and thermal Free Energies -1429.263080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7305 -0.4323 -6.8806 7.4152

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5456 -107.0226 -123.6892 1.1867 4.8024 1.6670

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