GENERAL INFO

Title: 000159652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 N 3 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: -1457.19229939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8708 -2.0595 5.9084 7.9294

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4336 -111.3411 -135.0209 12.1589 20.6731 -1.1271

JOB |

Energies

Energy Value Units
SCF Done: -1457.19229067 Eh
Zero-point correction 0.250407 Eh
Thermal correction to Energy 0.272355 Eh
Thermal correction to Enthalpy 0.273299 Eh
Thermal correction to Gibbs Free Energy 0.197972 Eh
Sum of electronic and zero-point Energies -1456.941884 Eh
Sum of electronic and thermal Energies -1456.919936 Eh
Sum of electronic and thermal Enthalpies -1456.918992 Eh
Sum of electronic and thermal Free Energies -1456.994318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8645 -1.9243 5.9591 7.9295

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9283 -111.7543 -135.5189 13.4061 18.3249 0.0548

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