GENERAL INFO

Title: 000186692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 5 Cl 1 F 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: -1592.25098200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3497 -0.0477 -0.0008 0.3530

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6794 -105.0557 -113.0897 -2.9701 0.0015 0.0108

JOB |

Energies

Energy Value Units
SCF Done: -1592.25104543 Eh
Zero-point correction 0.134812 Eh
Thermal correction to Energy 0.147774 Eh
Thermal correction to Enthalpy 0.148718 Eh
Thermal correction to Gibbs Free Energy 0.095149 Eh
Sum of electronic and zero-point Energies -1592.116233 Eh
Sum of electronic and thermal Energies -1592.103271 Eh
Sum of electronic and thermal Enthalpies -1592.102327 Eh
Sum of electronic and thermal Free Energies -1592.155896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3449 0.0749 -0.0008 0.3529

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9617 -104.6846 -113.0905 -1.8651 -0.0021 -0.0106

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