GENERAL INFO

Title: 000104506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 O 6 S 4
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: -2667.14171189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2522 4.3317 0.1655 4.8850

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1727 -197.0347 -193.1338 9.8645 -13.4032 -4.7762

JOB |

Energies

Energy Value Units
SCF Done: -2667.14152854 Eh
Zero-point correction 0.409303 Eh
Thermal correction to Energy 0.438177 Eh
Thermal correction to Enthalpy 0.439121 Eh
Thermal correction to Gibbs Free Energy 0.346455 Eh
Sum of electronic and zero-point Energies -2666.732226 Eh
Sum of electronic and thermal Energies -2666.703352 Eh
Sum of electronic and thermal Enthalpies -2666.702407 Eh
Sum of electronic and thermal Free Energies -2666.795073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2832 3.2259 1.6357 4.8848

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9877 -190.2482 -193.2566 -19.4597 -6.8183 5.9494

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