GENERAL INFO

Title: 000006067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 N 1 O 3 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1380.76819272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.2902 -2.8907 -1.1660 18.5539

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0797 -131.7838 -126.2689 -4.5974 -0.1654 -4.8016

JOB |

Energies

Energy Value Units
SCF Done: -1380.76813567 Eh
Zero-point correction 0.454482 Eh
Thermal correction to Energy 0.478599 Eh
Thermal correction to Enthalpy 0.479543 Eh
Thermal correction to Gibbs Free Energy 0.399808 Eh
Sum of electronic and zero-point Energies -1380.313654 Eh
Sum of electronic and thermal Energies -1380.289537 Eh
Sum of electronic and thermal Enthalpies -1380.288593 Eh
Sum of electronic and thermal Free Energies -1380.368328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.0214 -2.7021 -3.7077 17.6289

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0174 -123.1691 -135.9163 3.1059 0.6921 -2.0447

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