GENERAL INFO

Title: 000289494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8Cl2FNO4S
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: -2310.26037219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6150 5.2339 0.3342 6.9859

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.8083 -160.7518 -158.8417 12.2322 0.8482 -0.5071

JOB |

Energies

Energy Value Units
SCF Done: -2310.26042106 Eh
Zero-point correction 0.191480 Eh
Thermal correction to Energy 0.212570 Eh
Thermal correction to Enthalpy 0.213514 Eh
Thermal correction to Gibbs Free Energy 0.138336 Eh
Sum of electronic and zero-point Energies -2310.068941 Eh
Sum of electronic and thermal Energies -2310.047851 Eh
Sum of electronic and thermal Enthalpies -2310.046907 Eh
Sum of electronic and thermal Free Energies -2310.122086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2502 -5.5090 -0.6289 6.9863

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.4337 -159.9126 -158.9134 -7.8034 -1.5918 -0.5394

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