GENERAL INFO

Title: 000290125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24O9S
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: -1697.55583822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4081 2.7582 -0.2717 3.1087

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6704 -171.3293 -149.5253 3.2251 14.0788 -9.7893

JOB |

Energies

Energy Value Units
SCF Done: -1697.55579889 Eh
Zero-point correction 0.388164 Eh
Thermal correction to Energy 0.419246 Eh
Thermal correction to Enthalpy 0.420190 Eh
Thermal correction to Gibbs Free Energy 0.319274 Eh
Sum of electronic and zero-point Energies -1697.167635 Eh
Sum of electronic and thermal Energies -1697.136553 Eh
Sum of electronic and thermal Enthalpies -1697.135609 Eh
Sum of electronic and thermal Free Energies -1697.236525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7224 -2.4254 1.8055 3.1087

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2126 -154.6790 -161.2822 -4.9256 -15.6689 11.8993

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