GENERAL INFO

Title: 000273726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H23NO11S
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: -2091.91133859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0773 -0.4425 3.4926 7.9046

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.2992 -239.7298 -208.5606 -5.2233 24.7561 18.1760

JOB |

Energies

Energy Value Units
SCF Done: -2091.91106819 Eh
Zero-point correction 0.420346 Eh
Thermal correction to Energy 0.453503 Eh
Thermal correction to Enthalpy 0.454447 Eh
Thermal correction to Gibbs Free Energy 0.350976 Eh
Sum of electronic and zero-point Energies -2091.490722 Eh
Sum of electronic and thermal Energies -2091.457566 Eh
Sum of electronic and thermal Enthalpies -2091.456621 Eh
Sum of electronic and thermal Free Energies -2091.560092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1065 -1.8164 2.9447 7.9040

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.5252 -248.2310 -200.1606 -14.6017 20.1995 0.0216

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