GENERAL INFO

Title: 000266884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H23NO4S
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -1642.10091775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1380 -3.9037 -3.1262 5.4390

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6810 -150.3678 -192.3518 -23.9423 -6.6871 3.7207

JOB |

Energies

Energy Value Units
SCF Done: -1642.10085924 Eh
Zero-point correction 0.403080 Eh
Thermal correction to Energy 0.431870 Eh
Thermal correction to Enthalpy 0.432814 Eh
Thermal correction to Gibbs Free Energy 0.338176 Eh
Sum of electronic and zero-point Energies -1641.697780 Eh
Sum of electronic and thermal Energies -1641.668990 Eh
Sum of electronic and thermal Enthalpies -1641.668045 Eh
Sum of electronic and thermal Free Energies -1641.762683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7924 2.0577 -3.3121 5.4393

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4653 -171.5400 -189.6357 -5.1903 13.4451 2.4877

Report data Creative Commons License
This HTML file Creative Commons License