GENERAL INFO

Title: 000194052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 10 Cl 2 F 3 N 3 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: -2884.92923253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9724 -0.2737 -2.6365 8.4015

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.3706 -204.5804 -214.2312 4.1839 15.1529 -5.0497

JOB |

Energies

Energy Value Units
SCF Done: -2884.92924584 Eh
Zero-point correction 0.256025 Eh
Thermal correction to Energy 0.286792 Eh
Thermal correction to Enthalpy 0.287736 Eh
Thermal correction to Gibbs Free Energy 0.187729 Eh
Sum of electronic and zero-point Energies -2884.673221 Eh
Sum of electronic and thermal Energies -2884.642454 Eh
Sum of electronic and thermal Enthalpies -2884.641510 Eh
Sum of electronic and thermal Free Energies -2884.741517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0403 -1.9276 -1.4946 8.4021

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.5813 -206.7221 -211.4165 -9.6679 -10.7608 -6.2260

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