GENERAL INFO

Title: 000187637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111419
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: -1414.66784586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8928 -2.4353 -2.0059 5.8218

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9083 -162.1240 -140.5293 2.4058 -1.9928 -0.6399

JOB |

Energies

Energy Value Units
SCF Done: -1414.66780259 Eh
Zero-point correction 0.376245 Eh
Thermal correction to Energy 0.400827 Eh
Thermal correction to Enthalpy 0.401771 Eh
Thermal correction to Gibbs Free Energy 0.320384 Eh
Sum of electronic and zero-point Energies -1414.291558 Eh
Sum of electronic and thermal Energies -1414.266976 Eh
Sum of electronic and thermal Enthalpies -1414.266032 Eh
Sum of electronic and thermal Free Energies -1414.347418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7955 4.4077 0.2374 5.8215

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5097 -149.5545 -150.6980 7.4689 5.5413 -9.8096

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