GENERAL INFO

Title: 000224747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H36N2S
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: -1175.80442415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3662 -0.5056 -4.6318 4.6737

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8257 -129.4749 -142.0740 3.4185 -0.7817 -1.9457

JOB |

Energies

Energy Value Units
SCF Done: -1175.80438647 Eh
Zero-point correction 0.505093 Eh
Thermal correction to Energy 0.531583 Eh
Thermal correction to Enthalpy 0.532527 Eh
Thermal correction to Gibbs Free Energy 0.444015 Eh
Sum of electronic and zero-point Energies -1175.299294 Eh
Sum of electronic and thermal Energies -1175.272804 Eh
Sum of electronic and thermal Enthalpies -1175.271860 Eh
Sum of electronic and thermal Free Energies -1175.360371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0602 0.0758 4.6724 4.6734

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8666 -129.1593 -142.1893 -3.4891 0.1755 -0.1722

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