GENERAL INFO

Title: 000251018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H25NO8S2
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: -2113.35454084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8287 -0.0757 5.6605 6.8342

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7477 -188.5195 -168.6480 19.6669 -6.9139 15.7791

JOB |

Energies

Energy Value Units
SCF Done: -2113.35437408 Eh
Zero-point correction 0.405851 Eh
Thermal correction to Energy 0.437267 Eh
Thermal correction to Enthalpy 0.438211 Eh
Thermal correction to Gibbs Free Energy 0.340583 Eh
Sum of electronic and zero-point Energies -2112.948523 Eh
Sum of electronic and thermal Energies -2112.917107 Eh
Sum of electronic and thermal Enthalpies -2112.916163 Eh
Sum of electronic and thermal Free Energies -2113.013791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8076 -4.8285 0.5210 6.8337

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8768 -167.8687 -192.9408 -6.9876 15.7824 13.8832

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