GENERAL INFO

Title: 000194282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 O 10 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: -1658.45270951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6245 4.1759 2.4388 5.5022

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7891 -161.0188 -147.7903 1.5086 -2.2138 1.7339

JOB |

Energies

Energy Value Units
SCF Done: -1658.45275921 Eh
Zero-point correction 0.379054 Eh
Thermal correction to Energy 0.405601 Eh
Thermal correction to Enthalpy 0.406545 Eh
Thermal correction to Gibbs Free Energy 0.323410 Eh
Sum of electronic and zero-point Energies -1658.073705 Eh
Sum of electronic and thermal Energies -1658.047158 Eh
Sum of electronic and thermal Enthalpies -1658.046214 Eh
Sum of electronic and thermal Free Energies -1658.129350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8065 -3.9227 -0.6201 5.5011

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6297 -153.0469 -154.4043 -0.4546 4.2412 -5.7216

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