GENERAL INFO

Title: 000052650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 33 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: -1422.78164987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1060 1.7202 -1.0486 2.9144

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8422 -154.7519 -162.8945 -5.6566 -6.5719 2.9025

JOB |

Energies

Energy Value Units
SCF Done: -1422.78156745 Eh
Zero-point correction 0.508008 Eh
Thermal correction to Energy 0.534650 Eh
Thermal correction to Enthalpy 0.535595 Eh
Thermal correction to Gibbs Free Energy 0.447833 Eh
Sum of electronic and zero-point Energies -1422.273559 Eh
Sum of electronic and thermal Energies -1422.246917 Eh
Sum of electronic and thermal Enthalpies -1422.245973 Eh
Sum of electronic and thermal Free Energies -1422.333734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2841 -1.4693 1.0584 2.9148

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0141 -156.2288 -162.6544 5.0757 6.4519 2.1214

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