GENERAL INFO

Title: 000113092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 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: -1414.74623658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7473 -5.1135 -1.2874 6.4689

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2421 -149.1670 -159.1158 29.4677 10.3467 1.5377

JOB |

Energies

Energy Value Units
SCF Done: -1414.74630861 Eh
Zero-point correction 0.377984 Eh
Thermal correction to Energy 0.401343 Eh
Thermal correction to Enthalpy 0.402287 Eh
Thermal correction to Gibbs Free Energy 0.326415 Eh
Sum of electronic and zero-point Energies -1414.368325 Eh
Sum of electronic and thermal Energies -1414.344966 Eh
Sum of electronic and thermal Enthalpies -1414.344022 Eh
Sum of electronic and thermal Free Energies -1414.419893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7793 4.3579 0.0904 6.4685

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2065 -133.0828 -159.4350 -22.3786 -3.3220 -1.7724

Report data Creative Commons License
This HTML file Creative Commons License