GENERAL INFO

Title: 000109403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1283.08686390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3230 4.2774 2.8660 6.7230

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7126 -143.6834 -141.7618 7.0444 4.5221 -10.7846

JOB |

Energies

Energy Value Units
SCF Done: -1283.08677197 Eh
Zero-point correction 0.415558 Eh
Thermal correction to Energy 0.438825 Eh
Thermal correction to Enthalpy 0.439769 Eh
Thermal correction to Gibbs Free Energy 0.363446 Eh
Sum of electronic and zero-point Energies -1282.671214 Eh
Sum of electronic and thermal Energies -1282.647947 Eh
Sum of electronic and thermal Enthalpies -1282.647003 Eh
Sum of electronic and thermal Free Energies -1282.723326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9820 2.8151 -4.6281 6.7231

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2537 -135.5239 -147.4288 -5.5215 10.5814 7.2823

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