GENERAL INFO

Title: 000056112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 N 3 O 4 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: -1525.50939596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9386 -0.0833 -1.3530 8.0535

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.5767 -158.3752 -153.8074 5.8549 -16.9360 2.0290

JOB |

Energies

Energy Value Units
SCF Done: -1525.50932412 Eh
Zero-point correction 0.423128 Eh
Thermal correction to Energy 0.451754 Eh
Thermal correction to Enthalpy 0.452698 Eh
Thermal correction to Gibbs Free Energy 0.358470 Eh
Sum of electronic and zero-point Energies -1525.086196 Eh
Sum of electronic and thermal Energies -1525.057571 Eh
Sum of electronic and thermal Enthalpies -1525.056626 Eh
Sum of electronic and thermal Free Energies -1525.150854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9714 -0.5920 -0.9840 8.0537

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.2071 -158.2238 -155.1385 3.7506 17.7466 -0.8700

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