GENERAL INFO

Title: 000079271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 36 N 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: -1175.79135471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2254 1.4569 -0.2169 1.9160

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6363 -129.6197 -139.8666 13.6864 1.7705 4.4010

JOB |

Energies

Energy Value Units
SCF Done: -1175.79129632 Eh
Zero-point correction 0.502595 Eh
Thermal correction to Energy 0.530003 Eh
Thermal correction to Enthalpy 0.530948 Eh
Thermal correction to Gibbs Free Energy 0.439551 Eh
Sum of electronic and zero-point Energies -1175.288701 Eh
Sum of electronic and thermal Energies -1175.261293 Eh
Sum of electronic and thermal Enthalpies -1175.260349 Eh
Sum of electronic and thermal Free Energies -1175.351745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2139 -0.8792 1.1935 1.9160

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8799 -130.8397 -138.9419 -10.9540 8.3376 -5.0734

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