GENERAL INFO

Title: 000264200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19NO2S2
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: -1468.72453919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8693 0.1494 -2.3706 2.5294

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0854 -107.6171 -131.0953 -12.1665 0.4597 -4.4128

JOB |

Energies

Energy Value Units
SCF Done: -1468.72456366 Eh
Zero-point correction 0.285735 Eh
Thermal correction to Energy 0.306123 Eh
Thermal correction to Enthalpy 0.307068 Eh
Thermal correction to Gibbs Free Energy 0.233840 Eh
Sum of electronic and zero-point Energies -1468.438829 Eh
Sum of electronic and thermal Energies -1468.418440 Eh
Sum of electronic and thermal Enthalpies -1468.417496 Eh
Sum of electronic and thermal Free Energies -1468.490723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8579 -0.3813 -2.3484 2.5291

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5700 -108.8579 -131.8794 -9.5985 0.7203 1.6795

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