GENERAL INFO

Title: 000009319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 27 N 1 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: -1189.89348935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6254 2.8247 -1.2707 4.0604

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4409 -136.5744 -131.5483 6.9946 4.4079 -2.5076

JOB |

Energies

Energy Value Units
SCF Done: -1189.89347747 Eh
Zero-point correction 0.394289 Eh
Thermal correction to Energy 0.418723 Eh
Thermal correction to Enthalpy 0.419667 Eh
Thermal correction to Gibbs Free Energy 0.333314 Eh
Sum of electronic and zero-point Energies -1189.499188 Eh
Sum of electronic and thermal Energies -1189.474754 Eh
Sum of electronic and thermal Enthalpies -1189.473810 Eh
Sum of electronic and thermal Free Energies -1189.560163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6071 -2.8497 -1.2523 4.0603

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2918 -136.3355 -131.6871 6.5956 -4.1753 2.5802

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