GENERAL INFO

Title: 000048939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1266.02364658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1397 -1.9546 -0.8364 2.4123

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1668 -142.1748 -133.4579 6.4834 1.7896 5.0681

JOB |

Energies

Energy Value Units
SCF Done: -1266.02355498 Eh
Zero-point correction 0.407147 Eh
Thermal correction to Energy 0.431879 Eh
Thermal correction to Enthalpy 0.432824 Eh
Thermal correction to Gibbs Free Energy 0.346487 Eh
Sum of electronic and zero-point Energies -1265.616408 Eh
Sum of electronic and thermal Energies -1265.591675 Eh
Sum of electronic and thermal Enthalpies -1265.590731 Eh
Sum of electronic and thermal Free Energies -1265.677068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2806 -1.9742 -0.5326 2.4127

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3986 -140.5784 -134.8549 8.9139 1.2369 6.3028

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