GENERAL INFO

Title: 000183129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 Cl 2 F 3 N 5 O 6 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: -2958.40841452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4238 -1.6157 4.5441 5.0286

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.6461 -212.9853 -230.1509 22.5690 -12.9227 -14.8954

JOB |

Energies

Energy Value Units
SCF Done: -2958.40834060 Eh
Zero-point correction 0.301344 Eh
Thermal correction to Energy 0.333962 Eh
Thermal correction to Enthalpy 0.334906 Eh
Thermal correction to Gibbs Free Energy 0.234290 Eh
Sum of electronic and zero-point Energies -2958.106997 Eh
Sum of electronic and thermal Energies -2958.074379 Eh
Sum of electronic and thermal Enthalpies -2958.073434 Eh
Sum of electronic and thermal Free Energies -2958.174051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2311 0.4893 -4.4788 5.0276

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.0123 -227.3150 -222.1078 -17.5803 -20.3647 13.7591

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