GENERAL INFO

Title: 000052297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 29 N 3 O 1 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: -1339.48123872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0634 0.3238 0.3194 1.1566

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9889 -141.7594 -151.5116 13.7931 -2.9963 1.1925

JOB |

Energies

Energy Value Units
SCF Done: -1339.48122327 Eh
Zero-point correction 0.442715 Eh
Thermal correction to Energy 0.468789 Eh
Thermal correction to Enthalpy 0.469733 Eh
Thermal correction to Gibbs Free Energy 0.383114 Eh
Sum of electronic and zero-point Energies -1339.038508 Eh
Sum of electronic and thermal Energies -1339.012434 Eh
Sum of electronic and thermal Enthalpies -1339.011490 Eh
Sum of electronic and thermal Free Energies -1339.098109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0672 0.3241 0.3060 1.1566

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0715 -141.5504 -151.6001 13.7205 -3.0842 1.1228

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