GENERAL INFO

Title: 000124488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 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: -1473.75552786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8300 2.6874 1.3714 5.6949

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6823 -148.2850 -154.2225 10.2151 16.7665 4.8221

JOB |

Energies

Energy Value Units
SCF Done: -1473.75547521 Eh
Zero-point correction 0.465731 Eh
Thermal correction to Energy 0.492255 Eh
Thermal correction to Enthalpy 0.493200 Eh
Thermal correction to Gibbs Free Energy 0.405440 Eh
Sum of electronic and zero-point Energies -1473.289745 Eh
Sum of electronic and thermal Energies -1473.263220 Eh
Sum of electronic and thermal Enthalpies -1473.262276 Eh
Sum of electronic and thermal Free Energies -1473.350035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2967 -1.9012 0.8694 5.6943

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3565 -152.1811 -153.1459 10.6893 -15.2073 -0.3039

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