GENERAL INFO

Title: 000270632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172700
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: -1560.01349186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4171 -2.5751 0.7078 5.1617

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.8872 -136.7689 -152.7330 12.9763 -4.0450 -0.2877

JOB |

Energies

Energy Value Units
SCF Done: -1560.01349157 Eh
Zero-point correction 0.237589 Eh
Thermal correction to Energy 0.259742 Eh
Thermal correction to Enthalpy 0.260686 Eh
Thermal correction to Gibbs Free Energy 0.181936 Eh
Sum of electronic and zero-point Energies -1559.775903 Eh
Sum of electronic and thermal Energies -1559.753750 Eh
Sum of electronic and thermal Enthalpies -1559.752806 Eh
Sum of electronic and thermal Free Energies -1559.831555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4194 2.5748 -0.6946 5.1617

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.8148 -136.7382 -152.6975 -11.7258 3.3696 -0.3327

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