GENERAL INFO

Title: 000125697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 N 3 O 4 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: -1923.34624052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3185 -4.6760 2.0079 5.5921

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5884 -168.5366 -169.6241 -24.6266 -2.0388 -1.0645

JOB |

Energies

Energy Value Units
SCF Done: -1923.34629924 Eh
Zero-point correction 0.426779 Eh
Thermal correction to Energy 0.454366 Eh
Thermal correction to Enthalpy 0.455310 Eh
Thermal correction to Gibbs Free Energy 0.368948 Eh
Sum of electronic and zero-point Energies -1922.919520 Eh
Sum of electronic and thermal Energies -1922.891934 Eh
Sum of electronic and thermal Enthalpies -1922.890989 Eh
Sum of electronic and thermal Free Energies -1922.977352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7312 4.4736 1.9465 5.5912

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.9306 -164.0769 -169.8247 -21.6213 3.0593 1.9803

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