GENERAL INFO

Title: 000281157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N5O6P
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: -1493.64652683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1566 -0.6595 -0.8231 1.0663

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0387 -131.6375 -149.8816 -6.6571 -17.5007 -5.5261

JOB |

Energies

Energy Value Units
SCF Done: -1493.64656769 Eh
Zero-point correction 0.290783 Eh
Thermal correction to Energy 0.313197 Eh
Thermal correction to Enthalpy 0.314141 Eh
Thermal correction to Gibbs Free Energy 0.237273 Eh
Sum of electronic and zero-point Energies -1493.355785 Eh
Sum of electronic and thermal Energies -1493.333370 Eh
Sum of electronic and thermal Enthalpies -1493.332426 Eh
Sum of electronic and thermal Free Energies -1493.409295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1772 0.9206 -0.5089 1.0667

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7027 -136.7667 -144.5870 -12.0766 13.3837 10.2603

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