GENERAL INFO

Title: 000193860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 N 6 O 17 P 3 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: -3645.93719681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2878 2.2162 5.3075 13.5673

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.4281 -281.4963 -303.3996 -19.3648 30.0756 -8.4701

JOB |

Energies

Energy Value Units
SCF Done: -3645.93707868 Eh
Zero-point correction 0.373729 Eh
Thermal correction to Energy 0.416097 Eh
Thermal correction to Enthalpy 0.417041 Eh
Thermal correction to Gibbs Free Energy 0.295456 Eh
Sum of electronic and zero-point Energies -3645.563349 Eh
Sum of electronic and thermal Energies -3645.520982 Eh
Sum of electronic and thermal Enthalpies -3645.520038 Eh
Sum of electronic and thermal Free Energies -3645.641623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4243 -3.2099 -4.4055 13.5674

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.3329 -285.4064 -295.3483 5.3944 -36.8538 -12.7224

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