GENERAL INFO

Title: Figure 5, Compound 9, Conformer A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/504728
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: -1450.21785571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2853 4.7221 0.5277 5.7767

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5364 -130.6240 -122.3542 -4.8266 6.1394 -3.1581

JOB |

Energies

Energy Value Units
SCF Done: -1450.21785571 Eh
Zero-point correction 0.339445 Eh
Thermal correction to Energy 0.360282 Eh
Thermal correction to Enthalpy 0.361227 Eh
Thermal correction to Gibbs Free Energy 0.288695 Eh
Sum of electronic and zero-point Energies -1449.878411 Eh
Sum of electronic and thermal Energies -1449.857573 Eh
Sum of electronic and thermal Enthalpies -1449.856629 Eh
Sum of electronic and thermal Free Energies -1449.929161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2853 4.7221 0.5277 5.7767

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5365 -130.6240 -122.3542 -4.8266 6.1394 -3.1581

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