GENERAL INFO

Title: 000270317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H28O4S2
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: -1607.70625567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6566 -0.0871 1.8072 5.9389

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7774 -138.1027 -134.5258 7.1855 -8.6386 -2.8516

JOB |

Energies

Energy Value Units
SCF Done: -1607.70627466 Eh
Zero-point correction 0.392887 Eh
Thermal correction to Energy 0.420129 Eh
Thermal correction to Enthalpy 0.421073 Eh
Thermal correction to Gibbs Free Energy 0.333334 Eh
Sum of electronic and zero-point Energies -1607.313387 Eh
Sum of electronic and thermal Energies -1607.286146 Eh
Sum of electronic and thermal Enthalpies -1607.285202 Eh
Sum of electronic and thermal Free Energies -1607.372941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2179 3.9355 -1.4105 5.9387

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5898 -142.0475 -135.0086 2.7110 -8.5578 -4.9786

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