GENERAL INFO

Title: 000253941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19FN2O6S
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: -1640.21300125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4585 -0.0904 -1.2831 5.6080

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6064 -150.5245 -160.3610 -13.6966 -11.3766 -1.2028

JOB |

Energies

Energy Value Units
SCF Done: -1640.21289603 Eh
Zero-point correction 0.332454 Eh
Thermal correction to Energy 0.357988 Eh
Thermal correction to Enthalpy 0.358932 Eh
Thermal correction to Gibbs Free Energy 0.270935 Eh
Sum of electronic and zero-point Energies -1639.880442 Eh
Sum of electronic and thermal Energies -1639.854908 Eh
Sum of electronic and thermal Enthalpies -1639.853964 Eh
Sum of electronic and thermal Free Energies -1639.941961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1780 1.8556 -1.0920 5.6078

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9849 -161.2531 -159.2880 -14.8055 15.1140 4.0145

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