GENERAL INFO

Title: Figure 5, Compound 7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/504726
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: -1450.22496963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1259 4.1464 1.8431 4.6752

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4972 -109.6525 -110.4780 -5.7686 -1.6200 10.9690

JOB |

Energies

Energy Value Units
SCF Done: -1450.22496963 Eh
Zero-point correction 0.336888 Eh
Thermal correction to Energy 0.359592 Eh
Thermal correction to Enthalpy 0.360536 Eh
Thermal correction to Gibbs Free Energy 0.281630 Eh
Sum of electronic and zero-point Energies -1449.888082 Eh
Sum of electronic and thermal Energies -1449.865378 Eh
Sum of electronic and thermal Enthalpies -1449.864434 Eh
Sum of electronic and thermal Free Energies -1449.943340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1259 4.1464 1.8431 4.6752

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4972 -109.6524 -110.4779 -5.7686 -1.6199 10.9690

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