GENERAL INFO

Title: 000219182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24N2O2S
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: -1394.87297920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4779 -4.6921 5.1558 7.7906

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1557 -138.6527 -150.6707 5.6333 7.9477 2.1906

JOB |

Energies

Energy Value Units
SCF Done: -1394.87288452 Eh
Zero-point correction 0.391816 Eh
Thermal correction to Energy 0.414564 Eh
Thermal correction to Enthalpy 0.415508 Eh
Thermal correction to Gibbs Free Energy 0.340101 Eh
Sum of electronic and zero-point Energies -1394.481068 Eh
Sum of electronic and thermal Energies -1394.458321 Eh
Sum of electronic and thermal Enthalpies -1394.457377 Eh
Sum of electronic and thermal Free Energies -1394.532783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5576 -5.5430 -4.1595 7.7899

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5866 -140.2278 -147.8518 -3.0966 8.7560 -3.6464

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