GENERAL INFO

Title: 000039474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 31 N 1 O 2 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: -1496.72027001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7258 2.3775 0.0723 4.4203

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1060 -156.2980 -168.5141 -2.8776 5.4068 2.7588

JOB |

Energies

Energy Value Units
SCF Done: -1496.72015289 Eh
Zero-point correction 0.492929 Eh
Thermal correction to Energy 0.518357 Eh
Thermal correction to Enthalpy 0.519302 Eh
Thermal correction to Gibbs Free Energy 0.433274 Eh
Sum of electronic and zero-point Energies -1496.227223 Eh
Sum of electronic and thermal Energies -1496.201796 Eh
Sum of electronic and thermal Enthalpies -1496.200851 Eh
Sum of electronic and thermal Free Energies -1496.286879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0117 -1.8504 0.1049 4.4191

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0891 -158.0667 -168.0880 -4.5305 -5.3277 -3.6212

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