GENERAL INFO

Title: 000282789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19N6O7P
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: -1663.29769824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5674 -4.1094 0.5486 4.8765

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0094 -150.1923 -161.0749 -17.2853 -10.4681 5.3625

JOB |

Energies

Energy Value Units
SCF Done: -1663.29765989 Eh
Zero-point correction 0.338240 Eh
Thermal correction to Energy 0.365187 Eh
Thermal correction to Enthalpy 0.366131 Eh
Thermal correction to Gibbs Free Energy 0.277416 Eh
Sum of electronic and zero-point Energies -1662.959420 Eh
Sum of electronic and thermal Energies -1662.932473 Eh
Sum of electronic and thermal Enthalpies -1662.931529 Eh
Sum of electronic and thermal Free Energies -1663.020243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3037 3.3184 2.7315 4.8765

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5053 -139.3682 -161.6419 -16.9112 -0.4208 3.9998

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