GENERAL INFO

Title: 000291503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19ClN2O3S
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: -1850.91649215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0969 8.5095 2.6914 10.2778

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2767 -158.5940 -158.7716 13.9678 -3.5027 -5.3208

JOB |

Energies

Energy Value Units
SCF Done: -1850.91643156 Eh
Zero-point correction 0.326996 Eh
Thermal correction to Energy 0.351069 Eh
Thermal correction to Enthalpy 0.352013 Eh
Thermal correction to Gibbs Free Energy 0.270631 Eh
Sum of electronic and zero-point Energies -1850.589435 Eh
Sum of electronic and thermal Energies -1850.565363 Eh
Sum of electronic and thermal Enthalpies -1850.564418 Eh
Sum of electronic and thermal Free Energies -1850.645801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2242 7.7915 4.1990 10.2777

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3098 -155.3690 -162.1895 13.2504 -0.2262 -5.7698

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