GENERAL INFO

Title: 000042469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 N 1 O 1 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: -1341.88231470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8766 -1.0992 -3.8661 4.9427

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7505 -137.0736 -164.1015 -3.4230 -2.9331 -5.3093

JOB |

Energies

Energy Value Units
SCF Done: -1341.88230152 Eh
Zero-point correction 0.407874 Eh
Thermal correction to Energy 0.430864 Eh
Thermal correction to Enthalpy 0.431808 Eh
Thermal correction to Gibbs Free Energy 0.351781 Eh
Sum of electronic and zero-point Energies -1341.474427 Eh
Sum of electronic and thermal Energies -1341.451437 Eh
Sum of electronic and thermal Enthalpies -1341.450493 Eh
Sum of electronic and thermal Free Energies -1341.530520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3469 0.8630 -3.5333 4.9427

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2945 -136.4197 -161.3349 -3.9303 5.6441 5.1413

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