GENERAL INFO

Title: 000188893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 N 1 O 1 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: -1190.90645993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5085 -2.0254 -0.5471 2.1588

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3965 -124.2314 -134.2137 0.9210 3.7710 -5.3855

JOB |

Energies

Energy Value Units
SCF Done: -1190.90643176 Eh
Zero-point correction 0.403727 Eh
Thermal correction to Energy 0.426969 Eh
Thermal correction to Enthalpy 0.427913 Eh
Thermal correction to Gibbs Free Energy 0.348608 Eh
Sum of electronic and zero-point Energies -1190.502705 Eh
Sum of electronic and thermal Energies -1190.479463 Eh
Sum of electronic and thermal Enthalpies -1190.478519 Eh
Sum of electronic and thermal Free Energies -1190.557824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5438 2.0889 -0.0421 2.1589

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5960 -127.5313 -131.3378 0.6677 -3.1112 7.4155

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