GENERAL INFO

Title: 000000710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 N 4 O 9 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: -1895.77044786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7929 -6.4868 -0.3053 8.7022

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.2672 -180.3125 -191.9069 -11.8229 -8.9583 -3.0452

JOB |

Energies

Energy Value Units
SCF Done: -1895.77046634 Eh
Zero-point correction 0.385828 Eh
Thermal correction to Energy 0.415595 Eh
Thermal correction to Enthalpy 0.416540 Eh
Thermal correction to Gibbs Free Energy 0.325975 Eh
Sum of electronic and zero-point Energies -1895.384639 Eh
Sum of electronic and thermal Energies -1895.354871 Eh
Sum of electronic and thermal Enthalpies -1895.353927 Eh
Sum of electronic and thermal Free Energies -1895.444491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5181 -1.5574 0.8605 8.7019

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.1021 -204.9380 -187.1756 -12.1472 0.3195 -1.0144

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