GENERAL INFO

Title: 000126907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 N 3 O 3 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: -1640.85770294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7727 0.5389 -2.4343 3.0592

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0823 -163.1471 -179.3701 5.3258 16.7543 -3.1494

JOB |

Energies

Energy Value Units
SCF Done: -1640.85767640 Eh
Zero-point correction 0.453207 Eh
Thermal correction to Energy 0.482727 Eh
Thermal correction to Enthalpy 0.483671 Eh
Thermal correction to Gibbs Free Energy 0.388273 Eh
Sum of electronic and zero-point Energies -1640.404469 Eh
Sum of electronic and thermal Energies -1640.374949 Eh
Sum of electronic and thermal Enthalpies -1640.374005 Eh
Sum of electronic and thermal Free Energies -1640.469404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7838 -0.3155 2.4653 3.0592

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0337 -164.0538 -178.8611 -6.2926 -16.3611 -4.2019

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