GENERAL INFO

Title: Figure 8, Compound 23
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/504757
Program: Gaussian 16 ES64L-G16RevC.01
Author: Dixon, Matthew
Formula: C11H15NO5S
Calculation type: Geometry optimization Minimum
Method(s): m062x
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: -1257.28461406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0974 2.3604 7.0914 7.4745

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7954 -106.0445 -71.8191 -10.1332 13.4908 -3.7686

JOB |

Energies

Energy Value Units
SCF Done: -1257.28461406 Eh
Zero-point correction 0.263666 Eh
Thermal correction to Energy 0.281066 Eh
Thermal correction to Enthalpy 0.282010 Eh
Thermal correction to Gibbs Free Energy 0.218174 Eh
Sum of electronic and zero-point Energies -1257.020948 Eh
Sum of electronic and thermal Energies -1257.003548 Eh
Sum of electronic and thermal Enthalpies -1257.002604 Eh
Sum of electronic and thermal Free Energies -1257.066440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0974 2.3604 7.0913 7.4745

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7955 -106.0445 -71.8191 -10.1332 13.4908 -3.7686

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