GENERAL INFO

Title: 000285991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N5O5P
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: -1417.29765205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3716 5.0166 0.0003 5.5490

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3854 -140.6929 -130.6472 -7.3816 0.9034 -1.0564

JOB |

Energies

Energy Value Units
SCF Done: -1417.29769017 Eh
Zero-point correction 0.265874 Eh
Thermal correction to Energy 0.284791 Eh
Thermal correction to Enthalpy 0.285735 Eh
Thermal correction to Gibbs Free Energy 0.218938 Eh
Sum of electronic and zero-point Energies -1417.031816 Eh
Sum of electronic and thermal Energies -1417.012899 Eh
Sum of electronic and thermal Enthalpies -1417.011955 Eh
Sum of electronic and thermal Free Energies -1417.078752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1784 5.1002 0.1664 5.5485

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1213 -139.5946 -130.5053 7.3514 1.7537 1.4545

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