GENERAL INFO

Title: 000274797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H24N2O6S2
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: -1903.36420976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7689 -2.2239 0.1442 2.8452

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7647 -156.3691 -168.3303 -3.8175 6.7786 5.8279

JOB |

Energies

Energy Value Units
SCF Done: -1903.36398160 Eh
Zero-point correction 0.371880 Eh
Thermal correction to Energy 0.401998 Eh
Thermal correction to Enthalpy 0.402942 Eh
Thermal correction to Gibbs Free Energy 0.306239 Eh
Sum of electronic and zero-point Energies -1902.992101 Eh
Sum of electronic and thermal Energies -1902.961984 Eh
Sum of electronic and thermal Enthalpies -1902.961039 Eh
Sum of electronic and thermal Free Energies -1903.057742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7397 2.1906 0.5180 2.8449

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6028 -152.9140 -169.7070 -1.0826 -7.7034 -3.0081

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