GENERAL INFO

Title: 000229575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H24O6S
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: -1357.78711850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0897 3.9403 0.3737 5.0212

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8451 -140.6576 -131.2693 43.6283 -0.2699 -0.9976

JOB |

Energies

Energy Value Units
SCF Done: -1357.78712385 Eh
Zero-point correction 0.359326 Eh
Thermal correction to Energy 0.384802 Eh
Thermal correction to Enthalpy 0.385746 Eh
Thermal correction to Gibbs Free Energy 0.295492 Eh
Sum of electronic and zero-point Energies -1357.427797 Eh
Sum of electronic and thermal Energies -1357.402322 Eh
Sum of electronic and thermal Enthalpies -1357.401377 Eh
Sum of electronic and thermal Free Energies -1357.491631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1195 3.1120 -2.4071 5.0209

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9966 -136.4911 -135.0147 30.9298 -29.4290 4.4268

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