GENERAL INFO

Title: 000116114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 N 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: -1307.20571060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0301 -2.2376 -1.2764 2.5763

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2727 -142.5811 -150.7741 3.8795 2.6341 -2.2039

JOB |

Energies

Energy Value Units
SCF Done: -1307.20567668 Eh
Zero-point correction 0.454839 Eh
Thermal correction to Energy 0.478680 Eh
Thermal correction to Enthalpy 0.479624 Eh
Thermal correction to Gibbs Free Energy 0.395543 Eh
Sum of electronic and zero-point Energies -1306.750837 Eh
Sum of electronic and thermal Energies -1306.726997 Eh
Sum of electronic and thermal Enthalpies -1306.726053 Eh
Sum of electronic and thermal Free Energies -1306.810133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0665 -2.2683 -1.2198 2.5764

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1189 -143.2561 -150.6862 4.2784 2.6436 -2.5816

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