GENERAL INFO

Title: 000276229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16FN5O4
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: -1139.98209771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1880 4.9757 0.2752 6.5094

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8952 -134.3900 -138.9120 9.1039 -12.7043 -5.7017

JOB |

Energies

Energy Value Units
SCF Done: -1139.98207705 Eh
Zero-point correction 0.290172 Eh
Thermal correction to Energy 0.310789 Eh
Thermal correction to Enthalpy 0.311733 Eh
Thermal correction to Gibbs Free Energy 0.240658 Eh
Sum of electronic and zero-point Energies -1139.691905 Eh
Sum of electronic and thermal Energies -1139.671288 Eh
Sum of electronic and thermal Enthalpies -1139.670344 Eh
Sum of electronic and thermal Free Energies -1139.741419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0731 -4.1920 -2.8649 6.5093

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2430 -141.2433 -129.2048 -5.1039 17.1908 0.9683

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