GENERAL INFO

Title: 000191090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1533.35438674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6537 -0.3989 -1.3710 2.1848

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8527 -153.7761 -136.2505 1.0286 6.2878 -2.6464

JOB |

Energies

Energy Value Units
SCF Done: -1533.35435575 Eh
Zero-point correction 0.264818 Eh
Thermal correction to Energy 0.286524 Eh
Thermal correction to Enthalpy 0.287468 Eh
Thermal correction to Gibbs Free Energy 0.212685 Eh
Sum of electronic and zero-point Energies -1533.089538 Eh
Sum of electronic and thermal Energies -1533.067832 Eh
Sum of electronic and thermal Enthalpies -1533.066888 Eh
Sum of electronic and thermal Free Energies -1533.141670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7032 -0.5407 1.2566 2.1846

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8708 -154.2180 -135.7010 -1.9223 4.0313 2.2313

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