GENERAL INFO

Title: 000179262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 2 Br 3 Cl 1 F 3 N 3 O 3 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: -2006.53619672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0225 -0.9560 -1.6256 2.7653

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.8257 -177.8772 -191.8412 -17.9432 0.7495 2.8585

JOB |

Energies

Energy Value Units
SCF Done: -2006.53628261 Eh
Zero-point correction 0.122058 Eh
Thermal correction to Energy 0.146835 Eh
Thermal correction to Enthalpy 0.147780 Eh
Thermal correction to Gibbs Free Energy 0.060999 Eh
Sum of electronic and zero-point Energies -2006.414225 Eh
Sum of electronic and thermal Energies -2006.389447 Eh
Sum of electronic and thermal Enthalpies -2006.388503 Eh
Sum of electronic and thermal Free Energies -2006.475284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9705 1.8845 -0.4632 2.7656

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.4905 -182.4691 -192.9403 -14.6055 -11.7060 2.9025

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