GENERAL INFO

Title: 000107037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 32 O 6 S 2
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: -1874.50852354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0400 -1.0780 0.3907 1.1473

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.7751 -158.1543 -164.5803 -9.0805 -19.1213 -1.2341

JOB |

Energies

Energy Value Units
SCF Done: -1874.50850886 Eh
Zero-point correction 0.461811 Eh
Thermal correction to Energy 0.494534 Eh
Thermal correction to Enthalpy 0.495479 Eh
Thermal correction to Gibbs Free Energy 0.391286 Eh
Sum of electronic and zero-point Energies -1874.046698 Eh
Sum of electronic and thermal Energies -1874.013974 Eh
Sum of electronic and thermal Enthalpies -1874.013030 Eh
Sum of electronic and thermal Free Energies -1874.117223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0648 -1.0645 -0.4233 1.1474

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.5473 -157.9972 -164.1827 7.3711 -18.2297 0.8050

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