GENERAL INFO

Title: 000126084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 N 9 O 8 P 2
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: -2395.86993204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4725 -0.8265 9.5897 9.9378

Quadrupole moment

XX YY ZZ XY XZ YZ
-294.6679 -225.9456 -225.0982 32.7497 46.8336 6.9028

JOB |

Energies

Energy Value Units
SCF Done: -2395.86969613 Eh
Zero-point correction 0.379472 Eh
Thermal correction to Energy 0.411782 Eh
Thermal correction to Enthalpy 0.412727 Eh
Thermal correction to Gibbs Free Energy 0.312912 Eh
Sum of electronic and zero-point Energies -2395.490224 Eh
Sum of electronic and thermal Energies -2395.457914 Eh
Sum of electronic and thermal Enthalpies -2395.456969 Eh
Sum of electronic and thermal Free Energies -2395.556784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5953 4.1582 -8.8850 9.9387

Quadrupole moment

XX YY ZZ XY XZ YZ
-296.0519 -226.6416 -222.3332 -4.6387 -56.1277 14.0214

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