GENERAL INFO

Title: 000193541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 F 1 N 5 O 6 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: -1553.54315186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5647 2.8999 -2.0477 3.8795

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7729 -135.5310 -138.8354 -11.3455 8.0887 -8.4301

JOB |

Energies

Energy Value Units
SCF Done: -1553.54307938 Eh
Zero-point correction 0.254176 Eh
Thermal correction to Energy 0.275397 Eh
Thermal correction to Enthalpy 0.276341 Eh
Thermal correction to Gibbs Free Energy 0.202732 Eh
Sum of electronic and zero-point Energies -1553.288904 Eh
Sum of electronic and thermal Energies -1553.267683 Eh
Sum of electronic and thermal Enthalpies -1553.266738 Eh
Sum of electronic and thermal Free Energies -1553.340347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1621 -3.4435 -1.3568 3.8793

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4336 -135.0092 -142.6494 -17.7349 -6.9920 5.8801

Report data Creative Commons License
This HTML file Creative Commons License