GENERAL INFO

Title: 000013983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 N 3 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: -1490.50699878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3480 4.2335 2.3614 5.0315

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4347 -185.6735 -159.0874 6.5676 2.6992 7.2827

JOB |

Energies

Energy Value Units
SCF Done: -1490.50702373 Eh
Zero-point correction 0.446294 Eh
Thermal correction to Energy 0.470822 Eh
Thermal correction to Enthalpy 0.471766 Eh
Thermal correction to Gibbs Free Energy 0.391086 Eh
Sum of electronic and zero-point Energies -1490.060730 Eh
Sum of electronic and thermal Energies -1490.036202 Eh
Sum of electronic and thermal Enthalpies -1490.035257 Eh
Sum of electronic and thermal Free Energies -1490.115937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0586 -4.4875 2.0130 5.0310

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5267 -185.4132 -160.3177 5.7127 -2.4735 -9.4805

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