GENERAL INFO

Title: 000206573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21NO4S
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: -1450.77852500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2467 -0.9460 -8.1032 8.4619

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9852 -148.6719 -146.0058 -10.6885 -14.8285 5.1445

JOB |

Energies

Energy Value Units
SCF Done: -1450.77840221 Eh
Zero-point correction 0.356757 Eh
Thermal correction to Energy 0.380992 Eh
Thermal correction to Enthalpy 0.381936 Eh
Thermal correction to Gibbs Free Energy 0.297853 Eh
Sum of electronic and zero-point Energies -1450.421646 Eh
Sum of electronic and thermal Energies -1450.397410 Eh
Sum of electronic and thermal Enthalpies -1450.396466 Eh
Sum of electronic and thermal Free Energies -1450.480549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7165 5.8884 -5.8289 8.4614

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9973 -142.2555 -153.6729 -18.0900 4.8141 -0.8385

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