GENERAL INFO

Title: 000179753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 Cl 1 N 2 O 1 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: -1623.44573989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8776 -2.7708 -3.3142 4.4082

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0984 -150.5275 -134.1195 1.4844 9.1987 -5.0763

JOB |

Energies

Energy Value Units
SCF Done: -1623.44573914 Eh
Zero-point correction 0.286855 Eh
Thermal correction to Energy 0.307120 Eh
Thermal correction to Enthalpy 0.308065 Eh
Thermal correction to Gibbs Free Energy 0.235980 Eh
Sum of electronic and zero-point Energies -1623.158884 Eh
Sum of electronic and thermal Energies -1623.138619 Eh
Sum of electronic and thermal Enthalpies -1623.137675 Eh
Sum of electronic and thermal Free Energies -1623.209759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7157 -3.8991 -1.9295 4.4089

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9929 -147.8463 -130.7699 8.4377 5.5578 5.7692

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