GENERAL INFO

Title: 000160348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 29 N 3 O 5 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: -1640.02254927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1421 4.3162 1.6965 7.6963

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.7475 -154.4909 -169.4861 6.8706 5.3043 -7.1806

JOB |

Energies

Energy Value Units
SCF Done: -1640.02256973 Eh
Zero-point correction 0.458453 Eh
Thermal correction to Energy 0.488636 Eh
Thermal correction to Enthalpy 0.489580 Eh
Thermal correction to Gibbs Free Energy 0.394657 Eh
Sum of electronic and zero-point Energies -1639.564117 Eh
Sum of electronic and thermal Energies -1639.533934 Eh
Sum of electronic and thermal Enthalpies -1639.532989 Eh
Sum of electronic and thermal Free Energies -1639.627913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6038 3.8921 0.6798 7.6955

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.6237 -155.2919 -165.6716 4.7397 4.0143 -8.6080

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