GENERAL INFO

Title: 000025723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 32 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: -1399.72368662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8157 -2.8210 -1.1751 5.7035

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.2625 -159.9181 -149.3708 18.4976 9.5189 -6.2486

JOB |

Energies

Energy Value Units
SCF Done: -1399.72361932 Eh
Zero-point correction 0.476767 Eh
Thermal correction to Energy 0.505527 Eh
Thermal correction to Enthalpy 0.506471 Eh
Thermal correction to Gibbs Free Energy 0.409931 Eh
Sum of electronic and zero-point Energies -1399.246852 Eh
Sum of electronic and thermal Energies -1399.218092 Eh
Sum of electronic and thermal Enthalpies -1399.217148 Eh
Sum of electronic and thermal Free Energies -1399.313688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8071 2.4768 1.8122 5.7032

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.8097 -156.9724 -152.5976 -16.9742 -13.2864 -8.0125

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