GENERAL INFO

Title: 000105914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 Cl 2 N 3 O 3 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: -2365.50979004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1799 4.0099 2.7842 7.1178

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3167 -166.8223 -183.8606 21.5940 14.2715 -7.4044

JOB |

Energies

Energy Value Units
SCF Done: -2365.50979850 Eh
Zero-point correction 0.333513 Eh
Thermal correction to Energy 0.361087 Eh
Thermal correction to Enthalpy 0.362032 Eh
Thermal correction to Gibbs Free Energy 0.268376 Eh
Sum of electronic and zero-point Energies -2365.176286 Eh
Sum of electronic and thermal Energies -2365.148711 Eh
Sum of electronic and thermal Enthalpies -2365.147767 Eh
Sum of electronic and thermal Free Energies -2365.241422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0574 3.7008 -3.3742 7.1175

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0364 -163.5274 -184.6778 -20.1168 17.2426 3.7759

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