GENERAL INFO

Title: 000191529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 N 2 O 4 S 2
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: -1676.84020885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5070 -3.1847 -0.6473 3.2891

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2380 -133.2143 -130.4839 -6.2610 -3.8655 -3.4677

JOB |

Energies

Energy Value Units
SCF Done: -1676.84009798 Eh
Zero-point correction 0.359121 Eh
Thermal correction to Energy 0.383497 Eh
Thermal correction to Enthalpy 0.384441 Eh
Thermal correction to Gibbs Free Energy 0.302745 Eh
Sum of electronic and zero-point Energies -1676.480977 Eh
Sum of electronic and thermal Energies -1676.456601 Eh
Sum of electronic and thermal Enthalpies -1676.455657 Eh
Sum of electronic and thermal Free Energies -1676.537353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2509 3.0781 1.1324 3.2893

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2031 -130.3372 -128.2094 -4.3344 0.2192 0.6337

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