GENERAL INFO

Title: 000283033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6ClFO2S
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: -1377.81585553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3546 -3.9108 0.2455 5.8581

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5118 -79.6834 -89.2498 -0.0171 0.0896 0.9184

JOB |

Energies

Energy Value Units
SCF Done: -1377.81592139 Eh
Zero-point correction 0.115056 Eh
Thermal correction to Energy 0.127456 Eh
Thermal correction to Enthalpy 0.128400 Eh
Thermal correction to Gibbs Free Energy 0.075715 Eh
Sum of electronic and zero-point Energies -1377.700865 Eh
Sum of electronic and thermal Energies -1377.688466 Eh
Sum of electronic and thermal Enthalpies -1377.687521 Eh
Sum of electronic and thermal Free Energies -1377.740206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7734 4.4564 -0.4667 5.8580

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7940 -78.0767 -89.3179 1.4495 -0.1327 0.4705

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