GENERAL INFO

Title: 000116121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 25 N 1 O 4 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: -1736.80901129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9244 -1.7791 -1.2220 11.1356

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.4466 -144.9936 -144.5279 -3.8801 11.9691 -1.0866

JOB |

Energies

Energy Value Units
SCF Done: -1736.80892501 Eh
Zero-point correction 0.380381 Eh
Thermal correction to Energy 0.406949 Eh
Thermal correction to Enthalpy 0.407893 Eh
Thermal correction to Gibbs Free Energy 0.317138 Eh
Sum of electronic and zero-point Energies -1736.428544 Eh
Sum of electronic and thermal Energies -1736.401976 Eh
Sum of electronic and thermal Enthalpies -1736.401032 Eh
Sum of electronic and thermal Free Energies -1736.491787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9934 1.0544 -1.4289 11.1359

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.7348 -144.4654 -144.1645 -11.1909 -2.7629 0.8098

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