GENERAL INFO

Title: 000173994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 29 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1551.01790270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9616 0.8199 -2.0954 2.4470

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7246 -147.5164 -162.5441 10.9624 10.3514 -15.2298

JOB |

Energies

Energy Value Units
SCF Done: -1551.01781413 Eh
Zero-point correction 0.479119 Eh
Thermal correction to Energy 0.508311 Eh
Thermal correction to Enthalpy 0.509255 Eh
Thermal correction to Gibbs Free Energy 0.417437 Eh
Sum of electronic and zero-point Energies -1550.538695 Eh
Sum of electronic and thermal Energies -1550.509503 Eh
Sum of electronic and thermal Enthalpies -1550.508559 Eh
Sum of electronic and thermal Free Energies -1550.600377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7484 2.4218 1.6447 3.0217

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4148 -137.8082 -172.9158 -5.0415 6.1877 4.2841

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