GENERAL INFO

Title: 000201330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 29 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: -1192.07795958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4449 -0.3041 0.7443 1.6535

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3768 -117.5608 -138.8687 -4.0902 -4.9980 5.9815

JOB |

Energies

Energy Value Units
SCF Done: -1192.07785261 Eh
Zero-point correction 0.424604 Eh
Thermal correction to Energy 0.448104 Eh
Thermal correction to Enthalpy 0.449049 Eh
Thermal correction to Gibbs Free Energy 0.367843 Eh
Sum of electronic and zero-point Energies -1191.653248 Eh
Sum of electronic and thermal Energies -1191.629748 Eh
Sum of electronic and thermal Enthalpies -1191.628804 Eh
Sum of electronic and thermal Free Energies -1191.710009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4579 0.3530 -0.6940 1.6528

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3482 -119.3952 -136.9865 4.1136 5.1708 8.8546

Report data Creative Commons License
This HTML file Creative Commons License