GENERAL INFO

Title: 000241853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20O2S2
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: -1605.01902000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1765 2.7912 5.0657 6.1798

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5984 -126.5895 -156.1525 -0.3621 3.2138 -11.9238

JOB |

Energies

Energy Value Units
SCF Done: -1605.01893474 Eh
Zero-point correction 0.324263 Eh
Thermal correction to Energy 0.346244 Eh
Thermal correction to Enthalpy 0.347188 Eh
Thermal correction to Gibbs Free Energy 0.269807 Eh
Sum of electronic and zero-point Energies -1604.694672 Eh
Sum of electronic and thermal Energies -1604.672691 Eh
Sum of electronic and thermal Enthalpies -1604.671747 Eh
Sum of electronic and thermal Free Energies -1604.749128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4338 0.6462 -5.6427 6.1790

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3584 -123.0566 -155.7849 0.9741 0.5687 0.8329

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