GENERAL INFO

Title: 000085365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 26 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: -1318.99382986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4796 -0.6437 -2.0950 5.9017

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3711 -123.1372 -143.8667 -3.2091 8.9943 -1.6712

JOB |

Energies

Energy Value Units
SCF Done: -1318.99383409 Eh
Zero-point correction 0.391336 Eh
Thermal correction to Energy 0.417309 Eh
Thermal correction to Enthalpy 0.418254 Eh
Thermal correction to Gibbs Free Energy 0.331658 Eh
Sum of electronic and zero-point Energies -1318.602499 Eh
Sum of electronic and thermal Energies -1318.576525 Eh
Sum of electronic and thermal Enthalpies -1318.575581 Eh
Sum of electronic and thermal Free Energies -1318.662176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4469 -0.7891 2.1308 5.9018

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3340 -122.8819 -143.9402 3.1860 8.1634 1.7722

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