GENERAL INFO

Title: 000186424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 N 1 O 3 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: -1336.16502562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8955 5.3910 -3.6302 6.5607

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3864 -142.5847 -137.9225 -12.3060 6.2919 2.4418

JOB |

Energies

Energy Value Units
SCF Done: -1336.16504466 Eh
Zero-point correction 0.321742 Eh
Thermal correction to Energy 0.343415 Eh
Thermal correction to Enthalpy 0.344359 Eh
Thermal correction to Gibbs Free Energy 0.266597 Eh
Sum of electronic and zero-point Energies -1335.843303 Eh
Sum of electronic and thermal Energies -1335.821630 Eh
Sum of electronic and thermal Enthalpies -1335.820686 Eh
Sum of electronic and thermal Free Energies -1335.898448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6558 -5.3274 -2.7589 6.5609

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0418 -133.9737 -136.9682 -12.7676 -4.5103 0.6392

Report data Creative Commons License
This HTML file Creative Commons License