GENERAL INFO

Title: 000135393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 Cl 2 F 1 N 3 O 2 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: -2312.24610340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6184 2.5014 2.9317 3.9031

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5549 -173.4623 -157.5809 -22.0617 -13.3444 -6.5194

JOB |

Energies

Energy Value Units
SCF Done: -2312.24606413 Eh
Zero-point correction 0.289719 Eh
Thermal correction to Energy 0.314340 Eh
Thermal correction to Enthalpy 0.315285 Eh
Thermal correction to Gibbs Free Energy 0.231746 Eh
Sum of electronic and zero-point Energies -2311.956345 Eh
Sum of electronic and thermal Energies -2311.931724 Eh
Sum of electronic and thermal Enthalpies -2311.930780 Eh
Sum of electronic and thermal Free Energies -2312.014318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5407 1.6033 -3.5177 3.9035

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4462 -170.5523 -160.5960 15.3678 -17.0096 10.4915

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