GENERAL INFO

Title: 000122652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 F 1 N 5 O 4 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: -1365.21662804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2854 -0.6787 -0.7818 4.4087

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3887 -127.1788 -129.6394 2.9024 -0.7226 4.7712

JOB |

Energies

Energy Value Units
SCF Done: -1365.21665839 Eh
Zero-point correction 0.238882 Eh
Thermal correction to Energy 0.258325 Eh
Thermal correction to Enthalpy 0.259269 Eh
Thermal correction to Gibbs Free Energy 0.189952 Eh
Sum of electronic and zero-point Energies -1364.977776 Eh
Sum of electronic and thermal Energies -1364.958334 Eh
Sum of electronic and thermal Enthalpies -1364.957390 Eh
Sum of electronic and thermal Free Energies -1365.026706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2896 0.8201 0.6028 4.4087

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1104 -126.7886 -130.3234 -2.1781 0.0491 4.6048

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