GENERAL INFO

Title: 000266975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H21NO2S
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: -1452.53476881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6948 3.8157 -3.4451 8.4409

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.4186 -150.0443 -161.5640 -23.7922 23.3179 5.3896

JOB |

Energies

Energy Value Units
SCF Done: -1452.53476445 Eh
Zero-point correction 0.367727 Eh
Thermal correction to Energy 0.392477 Eh
Thermal correction to Enthalpy 0.393421 Eh
Thermal correction to Gibbs Free Energy 0.310610 Eh
Sum of electronic and zero-point Energies -1452.167038 Eh
Sum of electronic and thermal Energies -1452.142287 Eh
Sum of electronic and thermal Enthalpies -1452.141343 Eh
Sum of electronic and thermal Free Energies -1452.224155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8793 2.7239 4.0621 8.4407

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.5223 -147.0466 -161.6439 16.2901 24.9053 -1.2242

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