GENERAL INFO

Title: 000273142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21NO2S2
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: -1507.97079705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3798 2.5451 -6.2959 7.5855

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2436 -121.6461 -136.0980 0.2598 0.0057 7.8475

JOB |

Energies

Energy Value Units
SCF Done: -1507.97076528 Eh
Zero-point correction 0.313790 Eh
Thermal correction to Energy 0.335850 Eh
Thermal correction to Enthalpy 0.336794 Eh
Thermal correction to Gibbs Free Energy 0.258008 Eh
Sum of electronic and zero-point Energies -1507.656975 Eh
Sum of electronic and thermal Energies -1507.634915 Eh
Sum of electronic and thermal Enthalpies -1507.633971 Eh
Sum of electronic and thermal Free Energies -1507.712758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4517 1.5813 -6.5667 7.5853

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2245 -119.9144 -137.1262 1.2746 -2.2077 5.7865

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