GENERAL INFO

Title: 000182965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 5 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: -3181.32291321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9497 -2.3289 0.0338 3.0375

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3784 -162.4046 -174.8413 -17.7091 -9.1018 -0.9827

JOB |

Energies

Energy Value Units
SCF Done: -3181.32286514 Eh
Zero-point correction 0.150454 Eh
Thermal correction to Energy 0.173285 Eh
Thermal correction to Enthalpy 0.174229 Eh
Thermal correction to Gibbs Free Energy 0.094570 Eh
Sum of electronic and zero-point Energies -3181.172411 Eh
Sum of electronic and thermal Energies -3181.149580 Eh
Sum of electronic and thermal Enthalpies -3181.148636 Eh
Sum of electronic and thermal Free Energies -3181.228295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3299 -1.0561 -1.6383 3.0377

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5251 -170.6739 -172.2399 0.9282 -17.0102 3.2590

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