GENERAL INFO

Title: 000290573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182532
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: -2387.55048029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1450 3.0391 -3.0034 4.2752

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.0281 -168.5913 -167.5030 12.6900 -15.4631 -3.8605

JOB |

Energies

Energy Value Units
SCF Done: -2387.55051462 Eh
Zero-point correction 0.224632 Eh
Thermal correction to Energy 0.248593 Eh
Thermal correction to Enthalpy 0.249537 Eh
Thermal correction to Gibbs Free Energy 0.166816 Eh
Sum of electronic and zero-point Energies -2387.325883 Eh
Sum of electronic and thermal Energies -2387.301922 Eh
Sum of electronic and thermal Enthalpies -2387.300977 Eh
Sum of electronic and thermal Free Energies -2387.383698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3406 4.2356 -0.4700 4.2752

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.3347 -163.6732 -172.1454 -12.5862 1.6989 0.8334

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