GENERAL INFO

Title: 000121520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 Cl 1 F 1 N 1 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: -1392.93551663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1123 0.3347 0.6242 4.1729

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9422 -81.3095 -82.7064 5.2957 0.6933 2.0848

JOB |

Energies

Energy Value Units
SCF Done: -1392.93552274 Eh
Zero-point correction 0.094750 Eh
Thermal correction to Energy 0.107570 Eh
Thermal correction to Enthalpy 0.108514 Eh
Thermal correction to Gibbs Free Energy 0.052332 Eh
Sum of electronic and zero-point Energies -1392.840773 Eh
Sum of electronic and thermal Energies -1392.827953 Eh
Sum of electronic and thermal Enthalpies -1392.827009 Eh
Sum of electronic and thermal Free Energies -1392.883190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0390 -0.8782 -0.5741 4.1730

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7053 -82.5133 -82.9000 -3.6274 -1.3529 1.8416

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