GENERAL INFO

Title: 000119138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89244
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: -1619.18860289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.9067 -0.0001 0.9067

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1067 -142.5866 -168.1660 -0.0001 16.3325 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1619.18851513 Eh
Zero-point correction 0.353237 Eh
Thermal correction to Energy 0.377545 Eh
Thermal correction to Enthalpy 0.378489 Eh
Thermal correction to Gibbs Free Energy 0.299610 Eh
Sum of electronic and zero-point Energies -1618.835278 Eh
Sum of electronic and thermal Energies -1618.810970 Eh
Sum of electronic and thermal Enthalpies -1618.810026 Eh
Sum of electronic and thermal Free Energies -1618.888905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0001 -0.9064 0.9064

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7092 -162.5593 -142.6922 -18.7972 0.0002 0.0003

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