GENERAL INFO

Title: 000126799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 5 O 7 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: -1568.78274571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.1315 -9.8364 4.9351 17.9112

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.0504 -166.4313 -134.1117 23.2283 -24.6219 0.1450

JOB |

Energies

Energy Value Units
SCF Done: -1568.78278821 Eh
Zero-point correction 0.293058 Eh
Thermal correction to Energy 0.317319 Eh
Thermal correction to Enthalpy 0.318263 Eh
Thermal correction to Gibbs Free Energy 0.236329 Eh
Sum of electronic and zero-point Energies -1568.489730 Eh
Sum of electronic and thermal Energies -1568.465469 Eh
Sum of electronic and thermal Enthalpies -1568.464525 Eh
Sum of electronic and thermal Free Energies -1568.546459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.8928 12.4340 -0.0174 17.9117

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.6470 -164.8843 -142.4112 -38.7186 12.8290 -11.2273

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