GENERAL INFO

Title: 000190085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116661
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: -1414.68042450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9790 -2.6829 2.9334 4.9677

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9830 -148.0642 -146.3373 4.4875 20.1441 11.7874

JOB |

Energies

Energy Value Units
SCF Done: -1414.68035790 Eh
Zero-point correction 0.375060 Eh
Thermal correction to Energy 0.400220 Eh
Thermal correction to Enthalpy 0.401164 Eh
Thermal correction to Gibbs Free Energy 0.317892 Eh
Sum of electronic and zero-point Energies -1414.305298 Eh
Sum of electronic and thermal Energies -1414.280138 Eh
Sum of electronic and thermal Enthalpies -1414.279194 Eh
Sum of electronic and thermal Free Energies -1414.362466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2697 2.1888 3.0334 4.9683

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4918 -144.3853 -154.3220 20.4394 5.3404 -4.0026

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