GENERAL INFO

Title: 000115213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 Cl 1 N 1 O 3 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1839.74686648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3564 -3.1722 -1.8553 3.9173

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2299 -161.6899 -161.1040 -1.8206 -8.0152 -8.0178

JOB |

Energies

Energy Value Units
SCF Done: -1839.74687283 Eh
Zero-point correction 0.425921 Eh
Thermal correction to Energy 0.454664 Eh
Thermal correction to Enthalpy 0.455608 Eh
Thermal correction to Gibbs Free Energy 0.359197 Eh
Sum of electronic and zero-point Energies -1839.320952 Eh
Sum of electronic and thermal Energies -1839.292209 Eh
Sum of electronic and thermal Enthalpies -1839.291265 Eh
Sum of electronic and thermal Free Energies -1839.387676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3269 -3.1299 1.9464 3.9174

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8113 -162.3021 -161.5208 1.5427 -8.4307 7.9575

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