GENERAL INFO

Title: 000262229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18N2O5S
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: -1540.78944837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1974 -0.9867 3.2662 5.4093

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9112 -154.3248 -141.8311 -2.5198 -15.1859 4.0208

JOB |

Energies

Energy Value Units
SCF Done: -1540.78940860 Eh
Zero-point correction 0.328767 Eh
Thermal correction to Energy 0.350827 Eh
Thermal correction to Enthalpy 0.351771 Eh
Thermal correction to Gibbs Free Energy 0.274911 Eh
Sum of electronic and zero-point Energies -1540.460642 Eh
Sum of electronic and thermal Energies -1540.438582 Eh
Sum of electronic and thermal Enthalpies -1540.437638 Eh
Sum of electronic and thermal Free Energies -1540.514498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2616 2.3484 2.3637 5.4095

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4533 -141.3256 -155.9121 -14.4287 -4.0654 2.5416

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