GENERAL INFO

Title: 000272937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11FN2O5S
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: -1560.01270192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7611 -8.0475 0.0735 9.8973

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.6207 -137.6836 -152.6973 14.7474 5.5978 1.1144

JOB |

Energies

Energy Value Units
SCF Done: -1560.01271016 Eh
Zero-point correction 0.237658 Eh
Thermal correction to Energy 0.259779 Eh
Thermal correction to Enthalpy 0.260723 Eh
Thermal correction to Gibbs Free Energy 0.182252 Eh
Sum of electronic and zero-point Energies -1559.775052 Eh
Sum of electronic and thermal Energies -1559.752931 Eh
Sum of electronic and thermal Enthalpies -1559.751987 Eh
Sum of electronic and thermal Free Energies -1559.830458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8012 7.9978 -0.5825 9.8974

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.1008 -136.8936 -152.7183 -19.6714 -3.3701 0.2670

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