GENERAL INFO

Title: 000268133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19NO2S
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: -1261.25606293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9071 -0.8113 -0.5531 4.0286

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1454 -116.1595 -131.2800 -8.7305 -10.0265 -6.5071

JOB |

Energies

Energy Value Units
SCF Done: -1261.25607379 Eh
Zero-point correction 0.319337 Eh
Thermal correction to Energy 0.340869 Eh
Thermal correction to Enthalpy 0.341813 Eh
Thermal correction to Gibbs Free Energy 0.264845 Eh
Sum of electronic and zero-point Energies -1260.936737 Eh
Sum of electronic and thermal Energies -1260.915205 Eh
Sum of electronic and thermal Enthalpies -1260.914261 Eh
Sum of electronic and thermal Free Energies -1260.991229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7416 1.4332 0.4146 4.0281

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2091 -118.7074 -131.0612 10.5733 9.4096 -6.6943

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