GENERAL INFO

Title: 000268838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H28O4S2
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: -1684.08052188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0279 1.2850 1.9434 2.5465

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0496 -136.5571 -144.3205 -0.8015 -5.0079 -4.8740

JOB |

Energies

Energy Value Units
SCF Done: -1684.08038121 Eh
Zero-point correction 0.409308 Eh
Thermal correction to Energy 0.435847 Eh
Thermal correction to Enthalpy 0.436791 Eh
Thermal correction to Gibbs Free Energy 0.349535 Eh
Sum of electronic and zero-point Energies -1683.671073 Eh
Sum of electronic and thermal Energies -1683.644534 Eh
Sum of electronic and thermal Enthalpies -1683.643590 Eh
Sum of electronic and thermal Free Energies -1683.730846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9896 -0.6799 2.2451 2.5460

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0776 -136.0153 -146.5719 3.3129 4.1505 -1.3585

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