GENERAL INFO

Title: 000083862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 5 O 7 P 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: -1529.52606529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7596 -5.5352 -3.2635 6.6622

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2200 -125.2163 -151.5899 -31.8916 -12.8012 -13.2296

JOB |

Energies

Energy Value Units
SCF Done: -1529.52606286 Eh
Zero-point correction 0.265381 Eh
Thermal correction to Energy 0.287560 Eh
Thermal correction to Enthalpy 0.288504 Eh
Thermal correction to Gibbs Free Energy 0.212154 Eh
Sum of electronic and zero-point Energies -1529.260682 Eh
Sum of electronic and thermal Energies -1529.238503 Eh
Sum of electronic and thermal Enthalpies -1529.237559 Eh
Sum of electronic and thermal Free Energies -1529.313909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0646 5.4900 3.1591 6.6620

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6926 -129.0328 -150.2551 31.5229 10.1059 -13.4614

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