GENERAL INFO

Title: 000194051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11NO2S3
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: -1823.87804799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5876 -1.0327 -2.0458 2.7879

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6552 -137.4197 -122.8089 3.9646 -0.3126 -8.1617

JOB |

Energies

Energy Value Units
SCF Done: -1823.87802070 Eh
Zero-point correction 0.191985 Eh
Thermal correction to Energy 0.211914 Eh
Thermal correction to Enthalpy 0.212858 Eh
Thermal correction to Gibbs Free Energy 0.140859 Eh
Sum of electronic and zero-point Energies -1823.686036 Eh
Sum of electronic and thermal Energies -1823.666107 Eh
Sum of electronic and thermal Enthalpies -1823.665163 Eh
Sum of electronic and thermal Free Energies -1823.737161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6437 1.1575 1.9320 2.7882

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4844 -139.5583 -120.3483 2.0187 0.4746 -5.5457

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