GENERAL INFO

Title: 000270113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20N2O6S
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: -1693.10312180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4869 -2.9931 -3.0355 6.9483

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2243 -156.8789 -173.4390 28.7512 5.3645 -5.0643

JOB |

Energies

Energy Value Units
SCF Done: -1693.10310248 Eh
Zero-point correction 0.364232 Eh
Thermal correction to Energy 0.390639 Eh
Thermal correction to Enthalpy 0.391583 Eh
Thermal correction to Gibbs Free Energy 0.303267 Eh
Sum of electronic and zero-point Energies -1692.738870 Eh
Sum of electronic and thermal Energies -1692.712463 Eh
Sum of electronic and thermal Enthalpies -1692.711519 Eh
Sum of electronic and thermal Free Energies -1692.799836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2563 3.9244 2.2915 6.9484

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7442 -164.6436 -171.1513 -27.6800 -0.9397 -5.6642

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