GENERAL INFO

Title: 000112599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 Cl 1 N 1 O 5 S 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1909.40268644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8130 1.1014 -4.2943 8.1284

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4250 -109.5885 -157.8425 -9.8246 11.0410 10.2855

JOB |

Energies

Energy Value Units
SCF Done: -1909.40265657 Eh
Zero-point correction 0.348248 Eh
Thermal correction to Energy 0.374864 Eh
Thermal correction to Enthalpy 0.375808 Eh
Thermal correction to Gibbs Free Energy 0.286139 Eh
Sum of electronic and zero-point Energies -1909.054409 Eh
Sum of electronic and thermal Energies -1909.027793 Eh
Sum of electronic and thermal Enthalpies -1909.026848 Eh
Sum of electronic and thermal Free Energies -1909.116517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0862 -8.1784 -3.3695 8.9117

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4938 -102.9260 -155.6587 13.3150 7.7433 -16.9250

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