GENERAL INFO

Title: 000039710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62929
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: -1414.91791749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0717 -0.7497 -0.6449 0.9915

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3605 -132.8716 -148.9643 3.2189 -1.6139 -1.6259

JOB |

Energies

Energy Value Units
SCF Done: -1414.91787606 Eh
Zero-point correction 0.377949 Eh
Thermal correction to Energy 0.403462 Eh
Thermal correction to Enthalpy 0.404406 Eh
Thermal correction to Gibbs Free Energy 0.319123 Eh
Sum of electronic and zero-point Energies -1414.539927 Eh
Sum of electronic and thermal Energies -1414.514414 Eh
Sum of electronic and thermal Enthalpies -1414.513470 Eh
Sum of electronic and thermal Free Energies -1414.598753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2545 0.4435 0.8491 0.9912

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5524 -132.5015 -148.4630 -2.3316 0.1345 4.1781

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