GENERAL INFO

Title: 000189929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 N 5 O 12 P 3
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: -2550.79367370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6833 17.2368 1.7492 17.5319

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.1383 -197.5307 -201.1032 7.6186 -2.8722 -20.4418

JOB |

Energies

Energy Value Units
SCF Done: -2550.79373559 Eh
Zero-point correction 0.300137 Eh
Thermal correction to Energy 0.329663 Eh
Thermal correction to Enthalpy 0.330607 Eh
Thermal correction to Gibbs Free Energy 0.241872 Eh
Sum of electronic and zero-point Energies -2550.493598 Eh
Sum of electronic and thermal Energies -2550.464073 Eh
Sum of electronic and thermal Enthalpies -2550.463128 Eh
Sum of electronic and thermal Free Energies -2550.551864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.1051 -8.5948 -2.3162 17.5328

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.7423 -208.2143 -192.3927 13.5364 15.6600 13.7260

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