GENERAL INFO

Title: 000108689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 N 2 O 6 S 2
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: -1941.43353613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9024 2.6871 -1.6281 3.2689

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8592 -171.7009 -161.0143 -16.1871 -9.8286 6.7777

JOB |

Energies

Energy Value Units
SCF Done: -1941.43350071 Eh
Zero-point correction 0.381735 Eh
Thermal correction to Energy 0.410646 Eh
Thermal correction to Enthalpy 0.411590 Eh
Thermal correction to Gibbs Free Energy 0.317498 Eh
Sum of electronic and zero-point Energies -1941.051766 Eh
Sum of electronic and thermal Energies -1941.022855 Eh
Sum of electronic and thermal Enthalpies -1941.021911 Eh
Sum of electronic and thermal Free Energies -1941.116003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4546 -3.0986 -0.9385 3.2694

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1877 -167.3250 -155.2959 -13.1799 8.9230 -7.8368

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