GENERAL INFO

Title: 000293341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H17ClN2O2S
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: -1850.83607044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2738 -3.5259 2.6355 4.4105

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2789 -168.1417 -154.2926 8.6862 4.9605 0.5318

JOB |

Energies

Energy Value Units
SCF Done: -1850.83608411 Eh
Zero-point correction 0.317239 Eh
Thermal correction to Energy 0.340630 Eh
Thermal correction to Enthalpy 0.341575 Eh
Thermal correction to Gibbs Free Energy 0.260223 Eh
Sum of electronic and zero-point Energies -1850.518845 Eh
Sum of electronic and thermal Energies -1850.495454 Eh
Sum of electronic and thermal Enthalpies -1850.494510 Eh
Sum of electronic and thermal Free Energies -1850.575861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3331 -4.3907 0.2510 4.4105

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2493 -163.3007 -157.7478 -5.4151 9.9703 5.1515

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