GENERAL INFO

Title: 000284273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7ClFNO3S
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: -1546.32169632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0426 4.9104 -0.4249 4.9289

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1434 -109.2250 -105.9275 -13.6493 2.3043 -2.7145

JOB |

Energies

Energy Value Units
SCF Done: -1546.32167296 Eh
Zero-point correction 0.142465 Eh
Thermal correction to Energy 0.157421 Eh
Thermal correction to Enthalpy 0.158365 Eh
Thermal correction to Gibbs Free Energy 0.097487 Eh
Sum of electronic and zero-point Energies -1546.179208 Eh
Sum of electronic and thermal Energies -1546.164252 Eh
Sum of electronic and thermal Enthalpies -1546.163308 Eh
Sum of electronic and thermal Free Energies -1546.224186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0101 4.7518 -0.8301 4.9284

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8950 -110.3502 -105.8590 -11.0708 3.0931 -1.4506

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