GENERAL INFO

Title: 000048942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 N 1 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: -1264.82461855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1784 0.8773 0.9893 2.5482

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4789 -135.9950 -133.1253 4.8436 8.1385 3.4353

JOB |

Energies

Energy Value Units
SCF Done: -1264.82453118 Eh
Zero-point correction 0.388640 Eh
Thermal correction to Energy 0.409707 Eh
Thermal correction to Enthalpy 0.410651 Eh
Thermal correction to Gibbs Free Energy 0.337462 Eh
Sum of electronic and zero-point Energies -1264.435891 Eh
Sum of electronic and thermal Energies -1264.414825 Eh
Sum of electronic and thermal Enthalpies -1264.413880 Eh
Sum of electronic and thermal Free Energies -1264.487069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1358 0.7621 1.1647 2.5493

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9484 -136.7417 -133.3548 4.8345 7.8458 2.8056

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