GENERAL INFO

Title: 000205464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H27NO2S
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: -1342.08377323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0003 2.9578 -1.7864 3.9926

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1896 -148.1675 -146.7984 -12.2105 7.1743 8.6063

JOB |

Energies

Energy Value Units
SCF Done: -1342.08375347 Eh
Zero-point correction 0.421902 Eh
Thermal correction to Energy 0.445754 Eh
Thermal correction to Enthalpy 0.446698 Eh
Thermal correction to Gibbs Free Energy 0.367497 Eh
Sum of electronic and zero-point Energies -1341.661852 Eh
Sum of electronic and thermal Energies -1341.637999 Eh
Sum of electronic and thermal Enthalpies -1341.637055 Eh
Sum of electronic and thermal Free Energies -1341.716257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9360 -3.0349 1.7270 3.9926

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0344 -148.6599 -146.4705 11.5675 -6.3012 8.7110

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