GENERAL INFO

Title: 000297985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H29NO10S2
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: -2189.88331041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0099 -5.6335 4.1677 7.0800

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.0017 -197.6380 -175.9139 -3.1874 2.1015 23.2642

JOB |

Energies

Energy Value Units
SCF Done: -2189.88335158 Eh
Zero-point correction 0.447091 Eh
Thermal correction to Energy 0.480351 Eh
Thermal correction to Enthalpy 0.481295 Eh
Thermal correction to Gibbs Free Energy 0.381896 Eh
Sum of electronic and zero-point Energies -2189.436261 Eh
Sum of electronic and thermal Energies -2189.403000 Eh
Sum of electronic and thermal Enthalpies -2189.402056 Eh
Sum of electronic and thermal Free Energies -2189.501455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9451 -5.8483 3.8774 7.0803

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.8445 -197.5995 -171.9476 -6.7858 -2.0596 19.3900

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