GENERAL INFO

Title: 000071202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 N 2 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: -1357.94901861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0290 0.0943 1.5770 2.5715

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5400 -142.4658 -146.2851 -1.3499 -0.3756 -1.2059

JOB |

Energies

Energy Value Units
SCF Done: -1357.94898175 Eh
Zero-point correction 0.393985 Eh
Thermal correction to Energy 0.417591 Eh
Thermal correction to Enthalpy 0.418535 Eh
Thermal correction to Gibbs Free Energy 0.340143 Eh
Sum of electronic and zero-point Energies -1357.554997 Eh
Sum of electronic and thermal Energies -1357.531390 Eh
Sum of electronic and thermal Enthalpies -1357.530446 Eh
Sum of electronic and thermal Free Energies -1357.608839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8315 -0.1934 1.7967 2.5729

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9119 -142.4545 -145.4545 -1.4320 1.6538 1.2044

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