GENERAL INFO

Title: 000185211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111294
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: -1033.90082079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5906 0.9924 -1.5288 2.4191

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2296 -94.5940 -104.5940 -6.6051 2.3956 -3.1865

JOB |

Energies

Energy Value Units
SCF Done: -1033.90084106 Eh
Zero-point correction 0.292524 Eh
Thermal correction to Energy 0.310460 Eh
Thermal correction to Enthalpy 0.311404 Eh
Thermal correction to Gibbs Free Energy 0.244448 Eh
Sum of electronic and zero-point Energies -1033.608317 Eh
Sum of electronic and thermal Energies -1033.590381 Eh
Sum of electronic and thermal Enthalpies -1033.589437 Eh
Sum of electronic and thermal Free Energies -1033.656393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5327 -1.0701 1.5353 2.4190

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7138 -94.1888 -104.9083 6.3285 -2.6771 -3.0644

Report data Creative Commons License
This HTML file Creative Commons License