GENERAL INFO

Title: 000244730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22N2O5S2
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: -1750.91121345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5819 -2.9768 4.7445 5.6312

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2506 -149.2865 -139.4378 8.8185 4.6881 4.1362

JOB |

Energies

Energy Value Units
SCF Done: -1750.91121464 Eh
Zero-point correction 0.341879 Eh
Thermal correction to Energy 0.367997 Eh
Thermal correction to Enthalpy 0.368941 Eh
Thermal correction to Gibbs Free Energy 0.279571 Eh
Sum of electronic and zero-point Energies -1750.569336 Eh
Sum of electronic and thermal Energies -1750.543218 Eh
Sum of electronic and thermal Enthalpies -1750.542274 Eh
Sum of electronic and thermal Free Energies -1750.631644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0450 3.0929 4.5879 5.6309

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3565 -147.7887 -139.8114 9.3359 -4.7222 -2.8118

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