GENERAL INFO

Title: 000266516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22N2O7S2
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: -1976.95581385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6301 2.1501 2.7296 7.4854

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2853 -202.6848 -173.6115 25.3151 -12.7602 -4.4681

JOB |

Energies

Energy Value Units
SCF Done: -1976.95585753 Eh
Zero-point correction 0.356850 Eh
Thermal correction to Energy 0.386275 Eh
Thermal correction to Enthalpy 0.387219 Eh
Thermal correction to Gibbs Free Energy 0.292872 Eh
Sum of electronic and zero-point Energies -1976.599007 Eh
Sum of electronic and thermal Energies -1976.569583 Eh
Sum of electronic and thermal Enthalpies -1976.568639 Eh
Sum of electronic and thermal Free Energies -1976.662985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9884 -4.1629 3.7188 7.4862

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6325 -166.7702 -175.8995 47.7484 2.9303 3.8357

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