GENERAL INFO

Title: 000268652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19NO2S
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: -1185.13144521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7179 -2.6282 0.2600 2.7369

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7094 -120.7133 -122.1692 -0.0626 0.7947 -2.2343

JOB |

Energies

Energy Value Units
SCF Done: -1185.13142057 Eh
Zero-point correction 0.308580 Eh
Thermal correction to Energy 0.328119 Eh
Thermal correction to Enthalpy 0.329063 Eh
Thermal correction to Gibbs Free Energy 0.257352 Eh
Sum of electronic and zero-point Energies -1184.822841 Eh
Sum of electronic and thermal Energies -1184.803301 Eh
Sum of electronic and thermal Enthalpies -1184.802357 Eh
Sum of electronic and thermal Free Energies -1184.874068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6691 2.5883 -0.5845 2.7366

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4905 -119.2078 -123.5231 -1.4300 -1.1867 1.7334

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