GENERAL INFO

Title: 000040109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 N 3 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: -1565.67098120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7303 -1.5519 -3.0782 3.5238

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6506 -176.2575 -168.2189 -9.5371 -8.2622 -2.2230

JOB |

Energies

Energy Value Units
SCF Done: -1565.67104659 Eh
Zero-point correction 0.451692 Eh
Thermal correction to Energy 0.478220 Eh
Thermal correction to Enthalpy 0.479165 Eh
Thermal correction to Gibbs Free Energy 0.392871 Eh
Sum of electronic and zero-point Energies -1565.219354 Eh
Sum of electronic and thermal Energies -1565.192826 Eh
Sum of electronic and thermal Enthalpies -1565.191882 Eh
Sum of electronic and thermal Free Energies -1565.278175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8557 1.8161 2.8968 3.5245

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5717 -177.7783 -167.6595 8.5494 6.8800 -1.8571

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