GENERAL INFO

Title: 000283034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10Cl2FNO4S
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: -2387.55684388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4832 2.4639 -4.9817 7.1405

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.6691 -171.0862 -174.8845 9.3292 -17.2977 -0.4570

JOB |

Energies

Energy Value Units
SCF Done: -2387.55679248 Eh
Zero-point correction 0.224388 Eh
Thermal correction to Energy 0.248480 Eh
Thermal correction to Enthalpy 0.249424 Eh
Thermal correction to Gibbs Free Energy 0.165800 Eh
Sum of electronic and zero-point Energies -2387.332404 Eh
Sum of electronic and thermal Energies -2387.308312 Eh
Sum of electronic and thermal Enthalpies -2387.307368 Eh
Sum of electronic and thermal Free Energies -2387.390993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9598 -5.9396 -0.1501 7.1401

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.8980 -171.6958 -172.1831 12.5237 0.0888 0.1423

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