GENERAL INFO

Title: 000021793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 N 2 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: -1511.60972408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2833 -1.2926 -1.3243 1.8721

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5151 -149.0566 -168.8775 9.7835 1.9231 -1.7120

JOB |

Energies

Energy Value Units
SCF Done: -1511.60961919 Eh
Zero-point correction 0.453044 Eh
Thermal correction to Energy 0.480551 Eh
Thermal correction to Enthalpy 0.481495 Eh
Thermal correction to Gibbs Free Energy 0.394051 Eh
Sum of electronic and zero-point Energies -1511.156575 Eh
Sum of electronic and thermal Energies -1511.129068 Eh
Sum of electronic and thermal Enthalpies -1511.128124 Eh
Sum of electronic and thermal Free Energies -1511.215568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2360 -1.3408 1.2856 1.8725

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2760 -148.2472 -169.0239 -8.9263 0.7400 3.5287

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