GENERAL INFO

Title: 000201332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 31 N 1 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: -1231.32930600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9862 1.3937 0.0298 1.7076

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4513 -131.3471 -141.9442 -4.6520 -2.3263 7.1475

JOB |

Energies

Energy Value Units
SCF Done: -1231.32921186 Eh
Zero-point correction 0.453160 Eh
Thermal correction to Energy 0.478514 Eh
Thermal correction to Enthalpy 0.479458 Eh
Thermal correction to Gibbs Free Energy 0.393345 Eh
Sum of electronic and zero-point Energies -1230.876052 Eh
Sum of electronic and thermal Energies -1230.850698 Eh
Sum of electronic and thermal Enthalpies -1230.849754 Eh
Sum of electronic and thermal Free Energies -1230.935867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9953 1.3755 -0.1815 1.7075

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0882 -133.4227 -140.2629 4.2980 -2.9526 -8.1239

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