GENERAL INFO

Title: 000289417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10FNO5S
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: -1390.66332602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4779 6.8913 -0.5820 12.5545

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9504 -130.6812 -126.4355 15.8712 2.4592 -0.3481

JOB |

Energies

Energy Value Units
SCF Done: -1390.66332936 Eh
Zero-point correction 0.205001 Eh
Thermal correction to Energy 0.224239 Eh
Thermal correction to Enthalpy 0.225183 Eh
Thermal correction to Gibbs Free Energy 0.155128 Eh
Sum of electronic and zero-point Energies -1390.458329 Eh
Sum of electronic and thermal Energies -1390.439090 Eh
Sum of electronic and thermal Enthalpies -1390.438146 Eh
Sum of electronic and thermal Free Energies -1390.508202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5333 -6.7997 -0.6543 12.5545

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4803 -132.0578 -126.4050 16.8243 -1.9429 0.2504

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