GENERAL INFO

Title: 000036454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 29 N 3 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: -1605.83870468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3728 -0.4484 2.6176 2.6818

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6054 -177.9210 -179.5451 0.5640 -2.4088 1.4384

JOB |

Energies

Energy Value Units
SCF Done: -1605.83866704 Eh
Zero-point correction 0.482716 Eh
Thermal correction to Energy 0.511917 Eh
Thermal correction to Enthalpy 0.512862 Eh
Thermal correction to Gibbs Free Energy 0.418575 Eh
Sum of electronic and zero-point Energies -1605.355951 Eh
Sum of electronic and thermal Energies -1605.326750 Eh
Sum of electronic and thermal Enthalpies -1605.325806 Eh
Sum of electronic and thermal Free Energies -1605.420092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2255 0.0660 2.6719 2.6822

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.0517 -177.4807 -179.2763 0.6927 2.5672 -1.4166

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