GENERAL INFO

Title: 000278603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H23NO7S
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: -1829.39911211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1483 0.4386 -1.7488 1.8091

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.2697 -196.7090 -192.3126 -20.2393 -11.4796 -10.6791

JOB |

Energies

Energy Value Units
SCF Done: -1829.39910344 Eh
Zero-point correction 0.411066 Eh
Thermal correction to Energy 0.440249 Eh
Thermal correction to Enthalpy 0.441194 Eh
Thermal correction to Gibbs Free Energy 0.348237 Eh
Sum of electronic and zero-point Energies -1828.988038 Eh
Sum of electronic and thermal Energies -1828.958854 Eh
Sum of electronic and thermal Enthalpies -1828.957910 Eh
Sum of electronic and thermal Free Energies -1829.050866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1226 0.5107 -1.7304 1.8083

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.4844 -210.6617 -184.4831 -20.8150 -1.3775 1.7107

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