GENERAL INFO

Title: 000102796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 30 O 7 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: -1550.66898267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8856 -4.3978 -0.7109 4.5421

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8752 -155.5683 -171.4159 -0.9421 -10.3490 -3.2867

JOB |

Energies

Energy Value Units
SCF Done: -1550.66886693 Eh
Zero-point correction 0.443964 Eh
Thermal correction to Energy 0.474877 Eh
Thermal correction to Enthalpy 0.475821 Eh
Thermal correction to Gibbs Free Energy 0.378804 Eh
Sum of electronic and zero-point Energies -1550.224903 Eh
Sum of electronic and thermal Energies -1550.193990 Eh
Sum of electronic and thermal Enthalpies -1550.193046 Eh
Sum of electronic and thermal Free Energies -1550.290063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3110 4.2740 -1.5082 4.5429

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1432 -155.3730 -171.2469 -1.4216 12.2498 -0.3394

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