GENERAL INFO

Title: 000172943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 N 2 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: -1471.32603749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6332 -0.2682 -0.1229 1.6597

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3925 -150.6004 -160.9984 7.9684 10.4173 -0.9180

JOB |

Energies

Energy Value Units
SCF Done: -1471.32593642 Eh
Zero-point correction 0.422146 Eh
Thermal correction to Energy 0.446928 Eh
Thermal correction to Enthalpy 0.447872 Eh
Thermal correction to Gibbs Free Energy 0.362763 Eh
Sum of electronic and zero-point Energies -1470.903791 Eh
Sum of electronic and thermal Energies -1470.879008 Eh
Sum of electronic and thermal Enthalpies -1470.878064 Eh
Sum of electronic and thermal Free Energies -1470.963173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6339 -0.2800 0.0716 1.6593

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2110 -151.6477 -160.0529 -10.6550 7.4733 3.4727

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