GENERAL INFO

Title: 000003697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1790
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: -1568.80755561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2856 0.7051 -0.6171 7.3456

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.6824 -131.9885 -144.0439 -44.0254 -21.1369 -7.6237

JOB |

Energies

Energy Value Units
SCF Done: -1568.80758295 Eh
Zero-point correction 0.295914 Eh
Thermal correction to Energy 0.319356 Eh
Thermal correction to Enthalpy 0.320300 Eh
Thermal correction to Gibbs Free Energy 0.243171 Eh
Sum of electronic and zero-point Energies -1568.511669 Eh
Sum of electronic and thermal Energies -1568.488227 Eh
Sum of electronic and thermal Enthalpies -1568.487283 Eh
Sum of electronic and thermal Free Energies -1568.564412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2586 -0.8764 -0.7089 7.3456

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.5834 -133.3390 -143.7491 -44.4282 21.1093 7.2016

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