GENERAL INFO

Title: 000113832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 N 1 O 2 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: -1380.03664775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1867 -4.2399 4.1916 6.0791

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6622 -145.1550 -158.2467 -8.7400 1.6131 9.9575

JOB |

Energies

Energy Value Units
SCF Done: -1380.03657578 Eh
Zero-point correction 0.422589 Eh
Thermal correction to Energy 0.448752 Eh
Thermal correction to Enthalpy 0.449696 Eh
Thermal correction to Gibbs Free Energy 0.365805 Eh
Sum of electronic and zero-point Energies -1379.613987 Eh
Sum of electronic and thermal Energies -1379.587824 Eh
Sum of electronic and thermal Enthalpies -1379.586880 Eh
Sum of electronic and thermal Free Energies -1379.670771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3717 -3.2112 2.7437 6.0788

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2156 -137.1157 -151.8356 -9.2758 6.7876 4.8034

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