GENERAL INFO

Title: 000194106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 F 1 N 5 O 9 P 1 S 1
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: -2407.53685608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8878 3.5944 -0.5020 6.9165

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.1064 -213.5994 -213.2495 -34.1686 -1.8414 -2.2322

JOB |

Energies

Energy Value Units
SCF Done: -2407.53681608 Eh
Zero-point correction 0.344442 Eh
Thermal correction to Energy 0.375794 Eh
Thermal correction to Enthalpy 0.376738 Eh
Thermal correction to Gibbs Free Energy 0.280614 Eh
Sum of electronic and zero-point Energies -2407.192374 Eh
Sum of electronic and thermal Energies -2407.161023 Eh
Sum of electronic and thermal Enthalpies -2407.160078 Eh
Sum of electronic and thermal Free Energies -2407.256202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9440 -6.1670 -1.0714 6.9171

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.2913 -185.4430 -212.6836 -11.0451 -5.9592 4.4915

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