GENERAL INFO

Title: 000118765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 N 2 O 3 S 1
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: -1279.73779761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3508 -0.6390 -2.1531 5.8031

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0794 -117.2983 -137.6198 -2.1816 8.6035 -2.1693

JOB |

Energies

Energy Value Units
SCF Done: -1279.73780704 Eh
Zero-point correction 0.364205 Eh
Thermal correction to Energy 0.388508 Eh
Thermal correction to Enthalpy 0.389452 Eh
Thermal correction to Gibbs Free Energy 0.306098 Eh
Sum of electronic and zero-point Energies -1279.373602 Eh
Sum of electronic and thermal Energies -1279.349299 Eh
Sum of electronic and thermal Enthalpies -1279.348355 Eh
Sum of electronic and thermal Free Energies -1279.431709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3232 -0.7601 2.1823 5.8032

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9100 -117.1209 -137.7362 2.4458 7.8220 2.3025

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