GENERAL INFO

Title: 000038151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 Cl 2 N 3 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: -2214.24781194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5670 -4.2041 1.3479 4.4512

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.5712 -161.6302 -157.7873 5.2456 -8.4242 1.5189

JOB |

Energies

Energy Value Units
SCF Done: -2214.24779437 Eh
Zero-point correction 0.308912 Eh
Thermal correction to Energy 0.332289 Eh
Thermal correction to Enthalpy 0.333234 Eh
Thermal correction to Gibbs Free Energy 0.251610 Eh
Sum of electronic and zero-point Energies -2213.938883 Eh
Sum of electronic and thermal Energies -2213.915505 Eh
Sum of electronic and thermal Enthalpies -2213.914561 Eh
Sum of electronic and thermal Free Energies -2213.996184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1740 0.3485 1.5069 4.4513

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3299 -188.2959 -156.2836 -1.2190 -0.3642 5.8276

Report data Creative Commons License
This HTML file Creative Commons License