GENERAL INFO

Title: 000046698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 29 N 1 O 1 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: -1268.18842420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0002 0.1799 -0.1226 6.0041

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.8398 -142.5264 -141.8662 -3.0113 7.6411 -2.1413

JOB |

Energies

Energy Value Units
SCF Done: -1268.18849629 Eh
Zero-point correction 0.437321 Eh
Thermal correction to Energy 0.462358 Eh
Thermal correction to Enthalpy 0.463302 Eh
Thermal correction to Gibbs Free Energy 0.376456 Eh
Sum of electronic and zero-point Energies -1267.751176 Eh
Sum of electronic and thermal Energies -1267.726138 Eh
Sum of electronic and thermal Enthalpies -1267.725194 Eh
Sum of electronic and thermal Free Energies -1267.812041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9974 -0.2689 0.0831 6.0040

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.7117 -139.9078 -144.2997 6.9931 0.3634 0.1208

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