GENERAL INFO

Title: 000087078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 N 2 O 3 S 1
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: -1584.41861075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8169 1.8591 -0.9864 5.2566

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1896 -172.3569 -171.9982 -4.0103 -2.9926 3.9041

JOB |

Energies

Energy Value Units
SCF Done: -1584.41848779 Eh
Zero-point correction 0.419353 Eh
Thermal correction to Energy 0.444207 Eh
Thermal correction to Enthalpy 0.445151 Eh
Thermal correction to Gibbs Free Energy 0.364079 Eh
Sum of electronic and zero-point Energies -1583.999135 Eh
Sum of electronic and thermal Energies -1583.974281 Eh
Sum of electronic and thermal Enthalpies -1583.973337 Eh
Sum of electronic and thermal Free Energies -1584.054408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2912 -5.1391 1.0655 5.2565

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2886 -153.8510 -172.1050 -12.9250 4.7616 -0.8266

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