GENERAL INFO

Title: 000027104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 33 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: -1460.84473067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4015 -2.7465 -0.7441 2.8737

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.2909 -164.0472 -162.7690 20.3683 5.4428 -4.6774

JOB |

Energies

Energy Value Units
SCF Done: -1460.84460353 Eh
Zero-point correction 0.514410 Eh
Thermal correction to Energy 0.539884 Eh
Thermal correction to Enthalpy 0.540828 Eh
Thermal correction to Gibbs Free Energy 0.457034 Eh
Sum of electronic and zero-point Energies -1460.330194 Eh
Sum of electronic and thermal Energies -1460.304719 Eh
Sum of electronic and thermal Enthalpies -1460.303775 Eh
Sum of electronic and thermal Free Energies -1460.387569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5792 2.7087 0.7682 2.8745

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.6517 -161.2292 -162.9439 -18.5076 -6.0171 -4.4671

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