GENERAL INFO

Title: 000229498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H29NO6S
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: -1643.77392738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7515 -0.4785 1.3428 4.9607

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6291 -175.6191 -171.4802 13.3407 2.7426 -5.8641

JOB |

Energies

Energy Value Units
SCF Done: -1643.77385844 Eh
Zero-point correction 0.454280 Eh
Thermal correction to Energy 0.485025 Eh
Thermal correction to Enthalpy 0.485969 Eh
Thermal correction to Gibbs Free Energy 0.386930 Eh
Sum of electronic and zero-point Energies -1643.319578 Eh
Sum of electronic and thermal Energies -1643.288833 Eh
Sum of electronic and thermal Enthalpies -1643.287889 Eh
Sum of electronic and thermal Free Energies -1643.386929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7106 0.3373 1.5165 4.9602

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7304 -175.5171 -172.3452 14.1587 -1.2125 5.0990

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