GENERAL INFO

Title: 000223193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H22N2O5S
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: -1733.32336213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2842 4.1931 -2.8581 6.0446

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3286 -218.6291 -177.5546 8.0949 12.6727 3.1476

JOB |

Energies

Energy Value Units
SCF Done: -1733.32335573 Eh
Zero-point correction 0.396626 Eh
Thermal correction to Energy 0.426309 Eh
Thermal correction to Enthalpy 0.427254 Eh
Thermal correction to Gibbs Free Energy 0.330666 Eh
Sum of electronic and zero-point Energies -1732.926730 Eh
Sum of electronic and thermal Energies -1732.897046 Eh
Sum of electronic and thermal Enthalpies -1732.896102 Eh
Sum of electronic and thermal Free Energies -1732.992689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3088 4.1840 2.8432 6.0447

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6598 -217.8245 -176.9287 -9.0928 12.9924 -2.5682

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