GENERAL INFO

Title: 000179706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 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: -1033.90413983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9204 -0.3234 -0.3587 1.9802

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8808 -92.7703 -107.9657 8.6715 1.7040 0.4888

JOB |

Energies

Energy Value Units
SCF Done: -1033.90412884 Eh
Zero-point correction 0.292622 Eh
Thermal correction to Energy 0.310570 Eh
Thermal correction to Enthalpy 0.311514 Eh
Thermal correction to Gibbs Free Energy 0.243995 Eh
Sum of electronic and zero-point Energies -1033.611507 Eh
Sum of electronic and thermal Energies -1033.593559 Eh
Sum of electronic and thermal Enthalpies -1033.592615 Eh
Sum of electronic and thermal Free Energies -1033.660134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9102 0.1404 0.5040 1.9805

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2645 -94.6914 -107.9120 -9.9497 -1.3885 0.3755

Report data Creative Commons License
This HTML file Creative Commons License