GENERAL INFO

Title: 000225590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19NO2S
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: -1223.02977703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8626 2.5185 2.8822 5.4378

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8313 -124.3259 -130.0011 -0.5048 3.0352 -7.5799

JOB |

Energies

Energy Value Units
SCF Done: -1223.02976471 Eh
Zero-point correction 0.311765 Eh
Thermal correction to Energy 0.332355 Eh
Thermal correction to Enthalpy 0.333299 Eh
Thermal correction to Gibbs Free Energy 0.257693 Eh
Sum of electronic and zero-point Energies -1222.718000 Eh
Sum of electronic and thermal Energies -1222.697409 Eh
Sum of electronic and thermal Enthalpies -1222.696465 Eh
Sum of electronic and thermal Free Energies -1222.772072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0233 -0.8239 3.5638 5.4375

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5832 -119.5125 -135.3594 -4.1454 -0.5945 3.3247

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