GENERAL INFO

Title: 000252020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17NO2S
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: -1221.83472772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3290 -3.1078 -3.6824 4.8298

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4307 -124.7111 -127.2186 15.3743 2.9794 -9.0847

JOB |

Energies

Energy Value Units
SCF Done: -1221.83476161 Eh
Zero-point correction 0.290676 Eh
Thermal correction to Energy 0.309503 Eh
Thermal correction to Enthalpy 0.310447 Eh
Thermal correction to Gibbs Free Energy 0.242896 Eh
Sum of electronic and zero-point Energies -1221.544086 Eh
Sum of electronic and thermal Energies -1221.525259 Eh
Sum of electronic and thermal Enthalpies -1221.524315 Eh
Sum of electronic and thermal Free Energies -1221.591866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0359 3.0682 3.7292 4.8293

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9954 -127.9939 -128.0879 -11.6629 -2.5057 -8.6244

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