GENERAL INFO

Title: 000286522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H26N2O6S2
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: -1942.60393571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0447 3.3756 -3.5775 6.3681

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.7030 -155.4682 -167.7940 -0.6432 -13.3306 -4.2978

JOB |

Energies

Energy Value Units
SCF Done: -1942.60382366 Eh
Zero-point correction 0.398303 Eh
Thermal correction to Energy 0.429196 Eh
Thermal correction to Enthalpy 0.430141 Eh
Thermal correction to Gibbs Free Energy 0.335333 Eh
Sum of electronic and zero-point Energies -1942.205520 Eh
Sum of electronic and thermal Energies -1942.174627 Eh
Sum of electronic and thermal Enthalpies -1942.173683 Eh
Sum of electronic and thermal Free Energies -1942.268491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5044 -3.9333 -2.1884 6.3679

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.1108 -155.6659 -165.7785 1.5673 10.2561 1.6365

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