GENERAL INFO

Title: 000256129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20O4S4
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: -2551.11771131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0015 10.6423 0.0050 10.6423

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4024 -189.3741 -186.3492 -0.0031 15.4758 0.0057

JOB |

Energies

Energy Value Units
SCF Done: -2551.11755339 Eh
Zero-point correction 0.331595 Eh
Thermal correction to Energy 0.357122 Eh
Thermal correction to Enthalpy 0.358066 Eh
Thermal correction to Gibbs Free Energy 0.272622 Eh
Sum of electronic and zero-point Energies -2550.785959 Eh
Sum of electronic and thermal Energies -2550.760431 Eh
Sum of electronic and thermal Enthalpies -2550.759487 Eh
Sum of electronic and thermal Free Energies -2550.844932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 10.6423 0.0023 10.6423

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8837 -182.3487 -181.8727 -0.0034 20.9478 -0.0001

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