GENERAL INFO

Title: 000293069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H21NO6S
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: -1791.19541700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9758 7.2060 -1.2235 10.1037

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.0888 -181.8769 -182.6037 28.5820 3.7060 -0.0836

JOB |

Energies

Energy Value Units
SCF Done: -1791.19546711 Eh
Zero-point correction 0.388764 Eh
Thermal correction to Energy 0.418996 Eh
Thermal correction to Enthalpy 0.419941 Eh
Thermal correction to Gibbs Free Energy 0.323234 Eh
Sum of electronic and zero-point Energies -1790.806703 Eh
Sum of electronic and thermal Energies -1790.776471 Eh
Sum of electronic and thermal Enthalpies -1790.775527 Eh
Sum of electronic and thermal Free Energies -1790.872233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9200 7.3584 0.2127 10.1033

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.7085 -181.8777 -182.9170 -27.4980 7.2572 0.5285

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