GENERAL INFO

Title: 000053632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 N 1 O 3 S 2
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: -1930.60804319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6473 3.4355 -3.8049 5.7696

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.0394 -170.4157 -193.2522 14.3225 -5.6527 6.3401

JOB |

Energies

Energy Value Units
SCF Done: -1930.60793062 Eh
Zero-point correction 0.460726 Eh
Thermal correction to Energy 0.491812 Eh
Thermal correction to Enthalpy 0.492757 Eh
Thermal correction to Gibbs Free Energy 0.393023 Eh
Sum of electronic and zero-point Energies -1930.147205 Eh
Sum of electronic and thermal Energies -1930.116118 Eh
Sum of electronic and thermal Enthalpies -1930.115174 Eh
Sum of electronic and thermal Free Energies -1930.214908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6816 -5.4129 -1.8761 5.7693

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2863 -190.8805 -185.9204 10.1844 -1.0958 -7.2303

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