GENERAL INFO

Title: 000122115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 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: -1398.38611652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7602 -0.3601 -3.0296 4.8422

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8959 -146.4657 -153.7706 0.3282 1.4395 -4.3511

JOB |

Energies

Energy Value Units
SCF Done: -1398.38600806 Eh
Zero-point correction 0.448209 Eh
Thermal correction to Energy 0.471349 Eh
Thermal correction to Enthalpy 0.472293 Eh
Thermal correction to Gibbs Free Energy 0.394234 Eh
Sum of electronic and zero-point Energies -1397.937799 Eh
Sum of electronic and thermal Energies -1397.914659 Eh
Sum of electronic and thermal Enthalpies -1397.913715 Eh
Sum of electronic and thermal Free Energies -1397.991774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8757 -0.7313 2.8093 4.8423

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6790 -147.0201 -153.0916 -0.0349 1.9029 4.5832

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