GENERAL INFO

Title: 000054684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 27 N 1 O 4 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: -1378.29454582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1881 1.0829 0.9970 1.4839

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0643 -139.3823 -138.5260 10.9433 -1.5583 -3.9036

JOB |

Energies

Energy Value Units
SCF Done: -1378.29455276 Eh
Zero-point correction 0.410479 Eh
Thermal correction to Energy 0.436093 Eh
Thermal correction to Enthalpy 0.437037 Eh
Thermal correction to Gibbs Free Energy 0.351473 Eh
Sum of electronic and zero-point Energies -1377.884074 Eh
Sum of electronic and thermal Energies -1377.858459 Eh
Sum of electronic and thermal Enthalpies -1377.857515 Eh
Sum of electronic and thermal Free Energies -1377.943079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2057 -1.0972 -0.9775 1.4838

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6895 -138.8687 -138.4273 -10.9924 1.5652 -4.0398

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