GENERAL INFO

Title: 000180852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 Cl 1 F 5 N 2 O 4 S 1
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: -2420.66511091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3460 -6.1948 0.4865 11.2232

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.5716 -188.0434 -199.0005 39.1736 20.0863 -4.5337

JOB |

Energies

Energy Value Units
SCF Done: -2420.66509126 Eh
Zero-point correction 0.268258 Eh
Thermal correction to Energy 0.297366 Eh
Thermal correction to Enthalpy 0.298310 Eh
Thermal correction to Gibbs Free Energy 0.202871 Eh
Sum of electronic and zero-point Energies -2420.396834 Eh
Sum of electronic and thermal Energies -2420.367725 Eh
Sum of electronic and thermal Enthalpies -2420.366781 Eh
Sum of electronic and thermal Free Energies -2420.462221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4517 5.9360 1.1749 11.2228

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5568 -190.5971 -198.3773 45.0160 -15.5456 5.8782

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