GENERAL INFO

Title: 000055517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 N 1 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: -1454.34616736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8789 -1.5762 -1.4901 2.8696

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6619 -132.0793 -154.5238 11.6084 -5.8661 1.5942

JOB |

Energies

Energy Value Units
SCF Done: -1454.34611716 Eh
Zero-point correction 0.419450 Eh
Thermal correction to Energy 0.446952 Eh
Thermal correction to Enthalpy 0.447896 Eh
Thermal correction to Gibbs Free Energy 0.355952 Eh
Sum of electronic and zero-point Energies -1453.926667 Eh
Sum of electronic and thermal Energies -1453.899165 Eh
Sum of electronic and thermal Enthalpies -1453.898221 Eh
Sum of electronic and thermal Free Energies -1453.990165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5578 2.0018 1.3414 2.8694

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0684 -134.8024 -153.6939 -11.2021 8.3806 -1.1350

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