GENERAL INFO

Title: 000228169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24O5S2
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: -1794.91440613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9524 -0.1605 -0.7562 2.0998

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3422 -142.2621 -147.1764 7.0943 -6.6644 10.4435

JOB |

Energies

Energy Value Units
SCF Done: -1794.91439937 Eh
Zero-point correction 0.376820 Eh
Thermal correction to Energy 0.403676 Eh
Thermal correction to Enthalpy 0.404620 Eh
Thermal correction to Gibbs Free Energy 0.315909 Eh
Sum of electronic and zero-point Energies -1794.537580 Eh
Sum of electronic and thermal Energies -1794.510724 Eh
Sum of electronic and thermal Enthalpies -1794.509779 Eh
Sum of electronic and thermal Free Energies -1794.598490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8395 0.9320 0.3923 2.0991

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2372 -133.6511 -154.6937 -1.3739 10.0193 -2.7306

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