GENERAL INFO

Title: 000128054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 N 1 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: -1265.77076044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4736 1.0278 0.7524 1.9478

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2948 -135.0608 -146.6340 -12.8420 2.9631 0.5611

JOB |

Energies

Energy Value Units
SCF Done: -1265.77061917 Eh
Zero-point correction 0.395461 Eh
Thermal correction to Energy 0.416581 Eh
Thermal correction to Enthalpy 0.417525 Eh
Thermal correction to Gibbs Free Energy 0.343408 Eh
Sum of electronic and zero-point Energies -1265.375158 Eh
Sum of electronic and thermal Energies -1265.354038 Eh
Sum of electronic and thermal Enthalpies -1265.353094 Eh
Sum of electronic and thermal Free Energies -1265.427211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5717 0.9491 -0.6516 1.9482

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2118 -132.7886 -146.7555 12.9296 3.5838 0.1077

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