GENERAL INFO

Title: 000188889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 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: -1151.65085431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2754 1.6473 0.0798 3.6672

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2928 -109.9949 -120.4733 10.5122 -0.8976 1.8597

JOB |

Energies

Energy Value Units
SCF Done: -1151.65082630 Eh
Zero-point correction 0.377101 Eh
Thermal correction to Energy 0.398771 Eh
Thermal correction to Enthalpy 0.399715 Eh
Thermal correction to Gibbs Free Energy 0.322597 Eh
Sum of electronic and zero-point Energies -1151.273725 Eh
Sum of electronic and thermal Energies -1151.252055 Eh
Sum of electronic and thermal Enthalpies -1151.251111 Eh
Sum of electronic and thermal Free Energies -1151.328230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3138 -1.5703 0.0340 3.6672

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7670 -109.2576 -120.5578 9.0461 1.4868 -1.7015

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