GENERAL INFO

Title: 000146373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 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: -1619.18955159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6235 4.4325 -1.5067 4.7229

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2124 -152.0570 -158.6365 3.9846 -19.9476 -2.1520

JOB |

Energies

Energy Value Units
SCF Done: -1619.18949247 Eh
Zero-point correction 0.352186 Eh
Thermal correction to Energy 0.376731 Eh
Thermal correction to Enthalpy 0.377676 Eh
Thermal correction to Gibbs Free Energy 0.299220 Eh
Sum of electronic and zero-point Energies -1618.837306 Eh
Sum of electronic and thermal Energies -1618.812761 Eh
Sum of electronic and thermal Enthalpies -1618.811817 Eh
Sum of electronic and thermal Free Energies -1618.890273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0485 -2.9811 -3.5095 4.7226

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8954 -150.3402 -148.7557 -5.0281 20.1939 -2.3481

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