GENERAL INFO

Title: 000291469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H23N3O5S2
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: -2186.36583165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1380 -3.4907 5.9358 6.8875

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.6257 -194.1727 -198.6212 -4.1345 18.2726 22.1998

JOB |

Energies

Energy Value Units
SCF Done: -2186.36586793 Eh
Zero-point correction 0.411590 Eh
Thermal correction to Energy 0.442363 Eh
Thermal correction to Enthalpy 0.443307 Eh
Thermal correction to Gibbs Free Energy 0.347234 Eh
Sum of electronic and zero-point Energies -2185.954278 Eh
Sum of electronic and thermal Energies -2185.923505 Eh
Sum of electronic and thermal Enthalpies -2185.922560 Eh
Sum of electronic and thermal Free Energies -2186.018634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8377 1.9055 6.3589 6.8879

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.9235 -171.1649 -208.3925 5.6779 12.8213 2.8218

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