GENERAL INFO

Title: 000013965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1375.99117148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.5912 -2.2234 3.6576 16.1680

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7487 -124.1408 -133.0565 -1.7971 0.6546 -3.1451

JOB |

Energies

Energy Value Units
SCF Done: -1375.99116406 Eh
Zero-point correction 0.366007 Eh
Thermal correction to Energy 0.388329 Eh
Thermal correction to Enthalpy 0.389273 Eh
Thermal correction to Gibbs Free Energy 0.312345 Eh
Sum of electronic and zero-point Energies -1375.625157 Eh
Sum of electronic and thermal Energies -1375.602835 Eh
Sum of electronic and thermal Enthalpies -1375.601891 Eh
Sum of electronic and thermal Free Energies -1375.678819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.3066 -4.0193 -3.4639 15.2588

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2725 -122.4629 -133.1627 4.6412 0.9671 0.8907

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