GENERAL INFO

Title: Figure 6, Compound 13
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/504738
Program: Gaussian 16 ES64L-G16RevC.01
Author: Dixon, Matthew
Formula: C17H21NO5S
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: -1489.52566726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7588 1.4157 9.8506 10.1060

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0903 -140.9483 -113.3698 -13.6535 0.3530 19.3427

JOB |

Energies

Energy Value Units
SCF Done: -1489.52566726 Eh
Zero-point correction 0.368749 Eh
Thermal correction to Energy 0.390358 Eh
Thermal correction to Enthalpy 0.391302 Eh
Thermal correction to Gibbs Free Energy 0.318125 Eh
Sum of electronic and zero-point Energies -1489.156918 Eh
Sum of electronic and thermal Energies -1489.135309 Eh
Sum of electronic and thermal Enthalpies -1489.134365 Eh
Sum of electronic and thermal Free Energies -1489.207542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7588 1.4157 9.8506 10.1060

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0903 -140.9484 -113.3699 -13.6535 0.3530 19.3427

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