GENERAL INFO

Title: 000090918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 O 7 S 1
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: -1548.29213422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7659 2.6339 -0.0862 4.5964

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7707 -151.9873 -159.7763 -17.7744 1.9947 0.3714

JOB |

Energies

Energy Value Units
SCF Done: -1548.29195732 Eh
Zero-point correction 0.407041 Eh
Thermal correction to Energy 0.431566 Eh
Thermal correction to Enthalpy 0.432510 Eh
Thermal correction to Gibbs Free Energy 0.350853 Eh
Sum of electronic and zero-point Energies -1547.884916 Eh
Sum of electronic and thermal Energies -1547.860391 Eh
Sum of electronic and thermal Enthalpies -1547.859447 Eh
Sum of electronic and thermal Free Energies -1547.941104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5407 3.8152 -0.3430 4.5966

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9924 -161.2427 -159.2744 -5.4515 6.1290 0.8484

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