GENERAL INFO

Title: 000257340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14FN3O5
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: -1028.45326958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5591 -1.0382 2.5644 2.8225

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2190 -127.2695 -122.3642 14.0261 -12.0591 -1.9817

JOB |

Energies

Energy Value Units
SCF Done: -1028.45326411 Eh
Zero-point correction 0.250201 Eh
Thermal correction to Energy 0.268639 Eh
Thermal correction to Enthalpy 0.269583 Eh
Thermal correction to Gibbs Free Energy 0.202674 Eh
Sum of electronic and zero-point Energies -1028.203063 Eh
Sum of electronic and thermal Energies -1028.184625 Eh
Sum of electronic and thermal Enthalpies -1028.183681 Eh
Sum of electronic and thermal Free Energies -1028.250590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6360 0.8379 -2.6193 2.8227

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9342 -128.1698 -122.8093 -12.3312 12.6049 -0.8781

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