GENERAL INFO

Title: Figure 7, Compound 14
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/504743
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: -1450.20841249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5831 -2.9508 6.5561 7.3618

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8862 -157.2369 -121.9722 1.9492 18.0244 5.4214

JOB |

Energies

Energy Value Units
SCF Done: -1450.20841249 Eh
Zero-point correction 0.337099 Eh
Thermal correction to Energy 0.359427 Eh
Thermal correction to Enthalpy 0.360371 Eh
Thermal correction to Gibbs Free Energy 0.282072 Eh
Sum of electronic and zero-point Energies -1449.871313 Eh
Sum of electronic and thermal Energies -1449.848986 Eh
Sum of electronic and thermal Enthalpies -1449.848041 Eh
Sum of electronic and thermal Free Energies -1449.926341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5831 -2.9508 6.5561 7.3618

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8862 -157.2368 -121.9722 1.9492 18.0244 5.4214

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