GENERAL INFO

Title: 000129005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 29 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: -1527.92262440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1180 6.0654 -1.2719 6.5493

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2858 -155.5084 -164.1368 15.7251 -10.6885 -11.7935

JOB |

Energies

Energy Value Units
SCF Done: -1527.92264420 Eh
Zero-point correction 0.455277 Eh
Thermal correction to Energy 0.484486 Eh
Thermal correction to Enthalpy 0.485431 Eh
Thermal correction to Gibbs Free Energy 0.390249 Eh
Sum of electronic and zero-point Energies -1527.467367 Eh
Sum of electronic and thermal Energies -1527.438158 Eh
Sum of electronic and thermal Enthalpies -1527.437214 Eh
Sum of electronic and thermal Free Energies -1527.532395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9402 -5.8512 -0.0073 6.5484

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0490 -156.7634 -168.7960 -16.0715 6.8666 -6.6894

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