GENERAL INFO

Title: 000024651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 31 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: -1383.52006121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1247 -0.8605 0.9754 2.4913

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4663 -152.0348 -154.4879 1.7634 9.3375 3.1948

JOB |

Energies

Energy Value Units
SCF Done: -1383.51992436 Eh
Zero-point correction 0.475914 Eh
Thermal correction to Energy 0.503074 Eh
Thermal correction to Enthalpy 0.504019 Eh
Thermal correction to Gibbs Free Energy 0.413597 Eh
Sum of electronic and zero-point Energies -1383.044010 Eh
Sum of electronic and thermal Energies -1383.016850 Eh
Sum of electronic and thermal Enthalpies -1383.015906 Eh
Sum of electronic and thermal Free Energies -1383.106327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0329 1.1355 -0.8835 2.4905

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8013 -152.9694 -154.7751 -1.7761 -9.3537 2.2172

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