GENERAL INFO

Title: 000019595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1321.30863663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9781 2.0803 -1.6576 5.6442

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4851 -143.0494 -142.6191 13.8285 6.2589 -5.5507

JOB |

Energies

Energy Value Units
SCF Done: -1321.30858697 Eh
Zero-point correction 0.423529 Eh
Thermal correction to Energy 0.449276 Eh
Thermal correction to Enthalpy 0.450220 Eh
Thermal correction to Gibbs Free Energy 0.361764 Eh
Sum of electronic and zero-point Energies -1320.885058 Eh
Sum of electronic and thermal Energies -1320.859311 Eh
Sum of electronic and thermal Enthalpies -1320.858367 Eh
Sum of electronic and thermal Free Energies -1320.946823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0122 2.5218 0.6139 5.6443

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9970 -137.8574 -147.0291 -8.6704 11.9052 3.1333

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