GENERAL INFO

Title: 000004870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 Cl 1 F 3 N 3 O 4 S 3
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: -2843.86538795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5915 -2.6317 4.8962 10.2329

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9400 -197.5717 -181.2497 20.9145 -16.8637 2.9094

JOB |

Energies

Energy Value Units
SCF Done: -2843.86523753 Eh
Zero-point correction 0.245346 Eh
Thermal correction to Energy 0.272162 Eh
Thermal correction to Enthalpy 0.273106 Eh
Thermal correction to Gibbs Free Energy 0.187259 Eh
Sum of electronic and zero-point Energies -2843.619892 Eh
Sum of electronic and thermal Energies -2843.593076 Eh
Sum of electronic and thermal Enthalpies -2843.592131 Eh
Sum of electronic and thermal Free Energies -2843.677979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3748 -3.7726 4.5100 10.2327

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1670 -201.8365 -181.1277 19.1316 -14.7736 2.8970

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