GENERAL INFO

Title: 000290284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11ClFNO6S
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: -2040.43632279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8419 -1.8417 -3.0905 8.6278

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.6843 -161.4991 -158.9840 0.7527 19.2304 1.0502

JOB |

Energies

Energy Value Units
SCF Done: -2040.43631360 Eh
Zero-point correction 0.237873 Eh
Thermal correction to Energy 0.261805 Eh
Thermal correction to Enthalpy 0.262749 Eh
Thermal correction to Gibbs Free Energy 0.178175 Eh
Sum of electronic and zero-point Energies -2040.198441 Eh
Sum of electronic and thermal Energies -2040.174509 Eh
Sum of electronic and thermal Enthalpies -2040.173565 Eh
Sum of electronic and thermal Free Energies -2040.258138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7136 -3.8099 -0.6462 8.6274

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.9202 -156.4768 -161.6044 -18.5482 3.3786 -0.5377

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