GENERAL INFO

Title: 000256411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162854
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: -1452.71765688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4205 1.2716 1.3326 1.8893

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6731 -146.0045 -151.9920 -7.6060 -4.3774 4.8024

JOB |

Energies

Energy Value Units
SCF Done: -1452.71768374 Eh
Zero-point correction 0.371269 Eh
Thermal correction to Energy 0.395667 Eh
Thermal correction to Enthalpy 0.396611 Eh
Thermal correction to Gibbs Free Energy 0.314599 Eh
Sum of electronic and zero-point Energies -1452.346414 Eh
Sum of electronic and thermal Energies -1452.322017 Eh
Sum of electronic and thermal Enthalpies -1452.321072 Eh
Sum of electronic and thermal Free Energies -1452.403085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8854 -1.6255 0.3755 1.8887

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5213 -139.8562 -154.0075 -3.4182 -0.1873 2.8766

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