GENERAL INFO

Title: 000153914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 N 1 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: -1570.66153909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7893 1.7049 3.8656 6.3864

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0575 -166.3169 -185.3722 2.4746 -4.7667 -0.2346

JOB |

Energies

Energy Value Units
SCF Done: -1570.66148188 Eh
Zero-point correction 0.468049 Eh
Thermal correction to Energy 0.497814 Eh
Thermal correction to Enthalpy 0.498759 Eh
Thermal correction to Gibbs Free Energy 0.400813 Eh
Sum of electronic and zero-point Energies -1570.193432 Eh
Sum of electronic and thermal Energies -1570.163668 Eh
Sum of electronic and thermal Enthalpies -1570.162723 Eh
Sum of electronic and thermal Free Energies -1570.260669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8139 2.0020 -3.6886 6.3865

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3220 -166.5543 -185.6394 0.7827 -4.6769 3.1169

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