GENERAL INFO

Title: 000081177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 Cl 1 N 3 O 4 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: -2020.51028435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.8498 -2.3461 3.7055 13.5777

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9860 -191.9553 -174.9924 14.1906 -33.5141 1.0721

JOB |

Energies

Energy Value Units
SCF Done: -2020.51024555 Eh
Zero-point correction 0.374175 Eh
Thermal correction to Energy 0.402774 Eh
Thermal correction to Enthalpy 0.403718 Eh
Thermal correction to Gibbs Free Energy 0.312450 Eh
Sum of electronic and zero-point Energies -2020.136070 Eh
Sum of electronic and thermal Energies -2020.107472 Eh
Sum of electronic and thermal Enthalpies -2020.106528 Eh
Sum of electronic and thermal Free Energies -2020.197796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.8163 -1.9157 4.0556 13.5784

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0935 -190.9376 -176.6206 11.2008 -32.8672 1.2101

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