GENERAL INFO

Title: 000278695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13ClFN3O6S
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: -2151.02855820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7339 -4.7918 0.9317 8.3171

Quadrupole moment

XX YY ZZ XY XZ YZ
-305.2325 -179.6796 -167.0085 20.5070 17.6076 3.3586

JOB |

Energies

Energy Value Units
SCF Done: -2151.02857682 Eh
Zero-point correction 0.272031 Eh
Thermal correction to Energy 0.298227 Eh
Thermal correction to Enthalpy 0.299171 Eh
Thermal correction to Gibbs Free Energy 0.209380 Eh
Sum of electronic and zero-point Energies -2150.756546 Eh
Sum of electronic and thermal Energies -2150.730350 Eh
Sum of electronic and thermal Enthalpies -2150.729406 Eh
Sum of electronic and thermal Free Energies -2150.819197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6620 4.5149 2.0974 8.3166

Quadrupole moment

XX YY ZZ XY XZ YZ
-305.3397 -175.0119 -170.5278 19.8052 -4.2666 -8.8475

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