GENERAL INFO

Title: 000179264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 3 Cl 4 F 3 N 2 O 1 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: -3142.06167606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7842 1.1233 -0.1147 1.3747

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6833 -157.1368 -165.1828 5.2868 10.3042 -2.7771

JOB |

Energies

Energy Value Units
SCF Done: -3142.06166114 Eh
Zero-point correction 0.123277 Eh
Thermal correction to Energy 0.144266 Eh
Thermal correction to Enthalpy 0.145210 Eh
Thermal correction to Gibbs Free Energy 0.069569 Eh
Sum of electronic and zero-point Energies -3141.938384 Eh
Sum of electronic and thermal Energies -3141.917395 Eh
Sum of electronic and thermal Enthalpies -3141.916451 Eh
Sum of electronic and thermal Free Energies -3141.992092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6408 0.2568 -1.1884 1.3743

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2426 -164.8257 -160.2932 8.4323 6.2592 -5.3799

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