GENERAL INFO

Title: 000284275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180079
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: -1546.32444961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3401 2.5485 0.3198 7.7765

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6627 -102.2313 -105.6907 0.3030 2.0248 -0.7935

JOB |

Energies

Energy Value Units
SCF Done: -1546.32442453 Eh
Zero-point correction 0.142664 Eh
Thermal correction to Energy 0.157728 Eh
Thermal correction to Enthalpy 0.158673 Eh
Thermal correction to Gibbs Free Energy 0.097550 Eh
Sum of electronic and zero-point Energies -1546.181761 Eh
Sum of electronic and thermal Energies -1546.166696 Eh
Sum of electronic and thermal Enthalpies -1546.165752 Eh
Sum of electronic and thermal Free Energies -1546.226874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6171 -1.4585 -0.5698 7.7763

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2772 -103.1141 -105.7651 1.0666 -1.6021 0.1094

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