GENERAL INFO

Title: 000268982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17NO5S
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: -1523.40617451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0180 -5.7575 4.4713 7.2899

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.8777 -147.6725 -155.5053 -5.7931 50.3059 1.4870

JOB |

Energies

Energy Value Units
SCF Done: -1523.40620445 Eh
Zero-point correction 0.313951 Eh
Thermal correction to Energy 0.337791 Eh
Thermal correction to Enthalpy 0.338735 Eh
Thermal correction to Gibbs Free Energy 0.258471 Eh
Sum of electronic and zero-point Energies -1523.092254 Eh
Sum of electronic and thermal Energies -1523.068413 Eh
Sum of electronic and thermal Enthalpies -1523.067469 Eh
Sum of electronic and thermal Free Energies -1523.147733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6061 3.2154 6.5142 7.2898

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.5709 -147.7279 -144.8217 16.6986 -37.0885 -0.9258

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