GENERAL INFO

Title: 000290124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H26O7S2
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: -1946.42274225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1815 -2.8946 5.3985 6.1283

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4211 -146.3244 -165.4978 0.0520 3.5898 3.0187

JOB |

Energies

Energy Value Units
SCF Done: -1946.42276820 Eh
Zero-point correction 0.403983 Eh
Thermal correction to Energy 0.435223 Eh
Thermal correction to Enthalpy 0.436167 Eh
Thermal correction to Gibbs Free Energy 0.333031 Eh
Sum of electronic and zero-point Energies -1946.018786 Eh
Sum of electronic and thermal Energies -1945.987546 Eh
Sum of electronic and thermal Enthalpies -1945.986601 Eh
Sum of electronic and thermal Free Energies -1946.089738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6902 0.6993 -5.4610 6.1277

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8554 -150.1304 -166.2326 7.1405 -0.6856 -0.2817

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