GENERAL INFO

Title: Figure 7, Compound 17
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/504746
Program: Gaussian 16 ES64L-G16RevC.01
Author: Dixon, Matthew
Formula: C16H19NO5S
Calculation type: Geometry optimization Minimum
Method(s):
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: -1450.22825262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7320 -3.7942 3.9797 6.1399

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6265 -142.3516 -126.2487 6.9673 16.3595 -9.9216

JOB |

Energies

Energy Value Units
SCF Done: -1450.22825262 Eh
Zero-point correction 0.336947 Eh
Thermal correction to Energy 0.358709 Eh
Thermal correction to Enthalpy 0.359653 Eh
Thermal correction to Gibbs Free Energy 0.284560 Eh
Sum of electronic and zero-point Energies -1449.891306 Eh
Sum of electronic and thermal Energies -1449.869543 Eh
Sum of electronic and thermal Enthalpies -1449.868599 Eh
Sum of electronic and thermal Free Energies -1449.943693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7320 -3.7942 3.9797 6.1399

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6266 -142.3515 -126.2486 6.9673 16.3595 -9.9216

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