GENERAL INFO

Title: 000214230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21NO2S
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: -1186.24264723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3194 -1.0939 -2.4351 2.6886

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8958 -135.4269 -123.8387 -21.9154 -12.6935 -6.5751

JOB |

Energies

Energy Value Units
SCF Done: -1186.24267206 Eh
Zero-point correction 0.330057 Eh
Thermal correction to Energy 0.349854 Eh
Thermal correction to Enthalpy 0.350798 Eh
Thermal correction to Gibbs Free Energy 0.278858 Eh
Sum of electronic and zero-point Energies -1185.912615 Eh
Sum of electronic and thermal Energies -1185.892818 Eh
Sum of electronic and thermal Enthalpies -1185.891874 Eh
Sum of electronic and thermal Free Energies -1185.963814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3607 1.2910 2.3309 2.6888

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9566 -135.0032 -122.8333 23.2714 10.4348 -4.8575

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