GENERAL INFO

Title: 000276466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H23NO6S
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: -1792.36215186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8564 -1.2860 7.3390 7.9796

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7789 -174.3819 -190.1709 -3.0811 14.4716 -2.0621

JOB |

Energies

Energy Value Units
SCF Done: -1792.36204820 Eh
Zero-point correction 0.409796 Eh
Thermal correction to Energy 0.440235 Eh
Thermal correction to Enthalpy 0.441179 Eh
Thermal correction to Gibbs Free Energy 0.345285 Eh
Sum of electronic and zero-point Energies -1791.952253 Eh
Sum of electronic and thermal Energies -1791.921813 Eh
Sum of electronic and thermal Enthalpies -1791.920869 Eh
Sum of electronic and thermal Free Energies -1792.016764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2015 -4.7543 6.0196 7.9804

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9117 -172.6498 -187.3060 -10.8617 12.0792 2.5124

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