GENERAL INFO

Title: 000283837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20N5O7P
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: -1799.51328935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5807 -0.4948 -0.2032 8.5974

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.2430 -157.1657 -189.9772 5.4658 -16.9879 -9.8731

JOB |

Energies

Energy Value Units
SCF Done: -1799.51331116 Eh
Zero-point correction 0.374012 Eh
Thermal correction to Energy 0.401193 Eh
Thermal correction to Enthalpy 0.402138 Eh
Thermal correction to Gibbs Free Energy 0.314841 Eh
Sum of electronic and zero-point Energies -1799.139300 Eh
Sum of electronic and thermal Energies -1799.112118 Eh
Sum of electronic and thermal Enthalpies -1799.111174 Eh
Sum of electronic and thermal Free Energies -1799.198471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6500 6.5110 3.1476 8.5978

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9229 -186.5626 -192.0584 6.7247 28.2884 -6.0443

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