GENERAL INFO

Title: 000131394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 O 12 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: -1808.55308684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2071 4.4457 0.6093 6.1510

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2390 -156.1811 -175.2346 -16.7724 30.8203 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -1808.55304058 Eh
Zero-point correction 0.384957 Eh
Thermal correction to Energy 0.414353 Eh
Thermal correction to Enthalpy 0.415298 Eh
Thermal correction to Gibbs Free Energy 0.323820 Eh
Sum of electronic and zero-point Energies -1808.168084 Eh
Sum of electronic and thermal Energies -1808.138687 Eh
Sum of electronic and thermal Enthalpies -1808.137743 Eh
Sum of electronic and thermal Free Energies -1808.229220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8538 4.7060 -0.9111 6.1504

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8171 -157.0889 -173.5974 17.6006 30.9636 -3.8832

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