GENERAL INFO

Title: Figure 8, Compound 19
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/504752
Program: Gaussian 16 ES64L-G16RevC.01
Author: Dixon, Matthew
Formula: C11H15NO5S
Calculation type: Geometry optimization Minimum
Method(s): m062x
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1257.31518894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3363 -1.3642 6.8173 8.1939

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6264 -129.3733 -74.3919 0.6086 2.4306 -4.6381

JOB |

Energies

Energy Value Units
SCF Done: -1257.31518894 Eh
Zero-point correction 0.264388 Eh
Thermal correction to Energy 0.281468 Eh
Thermal correction to Enthalpy 0.282412 Eh
Thermal correction to Gibbs Free Energy 0.219609 Eh
Sum of electronic and zero-point Energies -1257.050801 Eh
Sum of electronic and thermal Energies -1257.033721 Eh
Sum of electronic and thermal Enthalpies -1257.032777 Eh
Sum of electronic and thermal Free Energies -1257.095580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3363 -1.3642 6.8172 8.1939

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6264 -129.3733 -74.3920 0.6086 2.4306 -4.6381

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