GENERAL INFO

Title: 000250953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17NO2S2
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: -1467.52732421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2302 6.8043 -1.6765 8.1856

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7161 -131.7803 -114.8300 -0.1574 -0.5846 1.7892

JOB |

Energies

Energy Value Units
SCF Done: -1467.52734502 Eh
Zero-point correction 0.267459 Eh
Thermal correction to Energy 0.286122 Eh
Thermal correction to Enthalpy 0.287067 Eh
Thermal correction to Gibbs Free Energy 0.218090 Eh
Sum of electronic and zero-point Energies -1467.259886 Eh
Sum of electronic and thermal Energies -1467.241223 Eh
Sum of electronic and thermal Enthalpies -1467.240278 Eh
Sum of electronic and thermal Free Energies -1467.309255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2427 -6.6267 -2.2560 8.1856

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6501 -126.4232 -118.2761 -1.1593 -0.0082 -6.8272

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