GENERAL INFO

Title: 000227305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H23NO4S
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1337.68603078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2662 3.1337 -2.3209 5.7798

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7630 -140.1288 -133.2233 4.0444 2.3875 9.1172

JOB |

Energies

Energy Value Units
SCF Done: -1337.68594092 Eh
Zero-point correction 0.356948 Eh
Thermal correction to Energy 0.380763 Eh
Thermal correction to Enthalpy 0.381707 Eh
Thermal correction to Gibbs Free Energy 0.297458 Eh
Sum of electronic and zero-point Energies -1337.328993 Eh
Sum of electronic and thermal Energies -1337.305178 Eh
Sum of electronic and thermal Enthalpies -1337.304234 Eh
Sum of electronic and thermal Free Energies -1337.388483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2903 -1.6228 -3.5165 5.7798

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0994 -130.8405 -142.2579 4.3135 0.0182 -7.9102

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