GENERAL INFO

Title: 000133820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 N 2 O 2 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: -1359.19784296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9065 -3.1514 1.9044 5.3683

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2736 -139.7901 -152.2082 23.8133 -6.2828 3.0095

JOB |

Energies

Energy Value Units
SCF Done: -1359.19781351 Eh
Zero-point correction 0.430934 Eh
Thermal correction to Energy 0.454500 Eh
Thermal correction to Enthalpy 0.455445 Eh
Thermal correction to Gibbs Free Energy 0.376482 Eh
Sum of electronic and zero-point Energies -1358.766880 Eh
Sum of electronic and thermal Energies -1358.743313 Eh
Sum of electronic and thermal Enthalpies -1358.742369 Eh
Sum of electronic and thermal Free Energies -1358.821332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4954 3.4797 2.1214 5.3690

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2426 -144.8605 -151.9835 23.6858 6.1519 -2.7200

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