GENERAL INFO

Title: 000255842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10FN3O3
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: -723.635706824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2162 0.8012 -0.7814 1.1398

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8860 -86.2187 -72.4266 -16.6126 5.5047 -9.6121

JOB |

Energies

Energy Value Units
SCF Done: -723.635696087 Eh
Zero-point correction 0.174536 Eh
Thermal correction to Energy 0.188368 Eh
Thermal correction to Enthalpy 0.189312 Eh
Thermal correction to Gibbs Free Energy 0.132628 Eh
Sum of electronic and zero-point Energies -723.461160 Eh
Sum of electronic and thermal Energies -723.447328 Eh
Sum of electronic and thermal Enthalpies -723.446384 Eh
Sum of electronic and thermal Free Energies -723.503068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3331 0.9983 -0.4389 1.1402

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2373 -76.5300 -79.8096 -17.3057 1.2983 -13.8652

Report data Creative Commons License
This HTML file Creative Commons License