GENERAL INFO

Title: 000100252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 N 4 O 8 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: -1473.28394934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3860 2.3545 -4.3777 5.5137

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7433 -109.9631 -147.8305 20.0602 -12.1393 -3.6899

JOB |

Energies

Energy Value Units
SCF Done: -1473.28404504 Eh
Zero-point correction 0.241475 Eh
Thermal correction to Energy 0.262232 Eh
Thermal correction to Enthalpy 0.263176 Eh
Thermal correction to Gibbs Free Energy 0.191613 Eh
Sum of electronic and zero-point Energies -1473.042570 Eh
Sum of electronic and thermal Energies -1473.021813 Eh
Sum of electronic and thermal Enthalpies -1473.020869 Eh
Sum of electronic and thermal Free Energies -1473.092432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5989 -3.8729 -3.5830 5.5131

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3518 -124.2978 -144.3287 -13.6101 3.1518 -9.0817

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