GENERAL INFO

Title: Figure 6, Compound 2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/504731
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: -1489.54273966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0436 -1.0777 6.3221 8.1589

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2571 -153.4301 -119.4515 -4.8535 18.2894 -4.0770

JOB |

Energies

Energy Value Units
SCF Done: -1489.54273966 Eh
Zero-point correction 0.367154 Eh
Thermal correction to Energy 0.390101 Eh
Thermal correction to Enthalpy 0.391045 Eh
Thermal correction to Gibbs Free Energy 0.313510 Eh
Sum of electronic and zero-point Energies -1489.175586 Eh
Sum of electronic and thermal Energies -1489.152639 Eh
Sum of electronic and thermal Enthalpies -1489.151695 Eh
Sum of electronic and thermal Free Energies -1489.229229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0436 -1.0777 6.3220 8.1589

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2571 -153.4301 -119.4515 -4.8535 18.2894 -4.0770

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