GENERAL INFO

Title: 000288714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N6O5P
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: -1433.29167337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5174 2.1484 0.4779 3.3438

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7127 -147.0836 -129.1715 -14.4026 -0.3768 -0.9336

JOB |

Energies

Energy Value Units
SCF Done: -1433.29164642 Eh
Zero-point correction 0.253002 Eh
Thermal correction to Energy 0.272701 Eh
Thermal correction to Enthalpy 0.273646 Eh
Thermal correction to Gibbs Free Energy 0.204985 Eh
Sum of electronic and zero-point Energies -1433.038645 Eh
Sum of electronic and thermal Energies -1433.018945 Eh
Sum of electronic and thermal Enthalpies -1433.018001 Eh
Sum of electronic and thermal Free Energies -1433.086661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6249 2.0473 -0.3204 3.3442

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4474 -148.0764 -129.1490 12.0645 1.0375 0.1993

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