GENERAL INFO

Title: 000284572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H3ClFNO4S
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: -1542.84244165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9428 -0.5946 -0.5743 2.1114

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0283 -91.1486 -96.2709 -1.2804 0.1606 0.8303

JOB |

Energies

Energy Value Units
SCF Done: -1542.84245084 Eh
Zero-point correction 0.088899 Eh
Thermal correction to Energy 0.102230 Eh
Thermal correction to Enthalpy 0.103174 Eh
Thermal correction to Gibbs Free Energy 0.047401 Eh
Sum of electronic and zero-point Energies -1542.753552 Eh
Sum of electronic and thermal Energies -1542.740221 Eh
Sum of electronic and thermal Enthalpies -1542.739277 Eh
Sum of electronic and thermal Free Energies -1542.795049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9487 -0.5786 -0.5706 2.1114

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5528 -90.9733 -96.3113 -2.3980 0.1919 0.7872

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