GENERAL INFO

Title: 000158482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 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: -2628.02430242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2372 4.6127 9.8526 13.6456

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.2198 -180.7234 -227.7564 2.7886 16.4538 -2.1488

JOB |

Energies

Energy Value Units
SCF Done: -2628.02419227 Eh
Zero-point correction 0.334477 Eh
Thermal correction to Energy 0.367417 Eh
Thermal correction to Enthalpy 0.368361 Eh
Thermal correction to Gibbs Free Energy 0.268837 Eh
Sum of electronic and zero-point Energies -2627.689715 Eh
Sum of electronic and thermal Energies -2627.656776 Eh
Sum of electronic and thermal Enthalpies -2627.655832 Eh
Sum of electronic and thermal Free Energies -2627.755355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2854 2.3282 9.7222 13.6441

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.8505 -191.8350 -226.1888 -14.6691 -10.4131 -11.0916

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