GENERAL INFO

Title: 000003635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 N 2 O 2 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: -1472.34180017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9311 0.2356 -2.2183 2.4173

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2198 -151.9721 -163.4303 -4.7899 13.2845 7.0485

JOB |

Energies

Energy Value Units
SCF Done: -1472.34175664 Eh
Zero-point correction 0.426440 Eh
Thermal correction to Energy 0.451752 Eh
Thermal correction to Enthalpy 0.452696 Eh
Thermal correction to Gibbs Free Energy 0.369273 Eh
Sum of electronic and zero-point Energies -1471.915316 Eh
Sum of electronic and thermal Energies -1471.890005 Eh
Sum of electronic and thermal Enthalpies -1471.889061 Eh
Sum of electronic and thermal Free Energies -1471.972483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9295 0.0591 2.2311 2.4177

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4806 -150.2715 -165.0737 3.5246 -14.0256 5.0453

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