GENERAL INFO

Title: 000116024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 Cl 2 N 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: -2030.88665226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8883 1.7800 0.0596 1.9903

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5736 -152.9801 -141.4307 10.0866 7.0464 -3.1023

JOB |

Energies

Energy Value Units
SCF Done: -2030.88653541 Eh
Zero-point correction 0.313976 Eh
Thermal correction to Energy 0.335205 Eh
Thermal correction to Enthalpy 0.336149 Eh
Thermal correction to Gibbs Free Energy 0.259573 Eh
Sum of electronic and zero-point Energies -2030.572559 Eh
Sum of electronic and thermal Energies -2030.551331 Eh
Sum of electronic and thermal Enthalpies -2030.550387 Eh
Sum of electronic and thermal Free Energies -2030.626962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7505 -1.8210 -0.2798 1.9894

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7407 -150.2718 -142.3694 -9.2041 -8.5615 -3.7966

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