GENERAL INFO

Title: 000140364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 F 4 N 5 O 6
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: -1317.28224024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7881 -0.4300 -2.0366 3.4794

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5775 -125.1135 -116.5831 0.9835 8.0225 0.6064

JOB |

Energies

Energy Value Units
SCF Done: -1317.28223810 Eh
Zero-point correction 0.155573 Eh
Thermal correction to Energy 0.176845 Eh
Thermal correction to Enthalpy 0.177790 Eh
Thermal correction to Gibbs Free Energy 0.102080 Eh
Sum of electronic and zero-point Energies -1317.126665 Eh
Sum of electronic and thermal Energies -1317.105393 Eh
Sum of electronic and thermal Enthalpies -1317.104449 Eh
Sum of electronic and thermal Free Energies -1317.180158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8228 -0.3211 -2.0089 3.4796

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7361 -125.1159 -116.9366 0.1506 8.1158 0.0925

Report data Creative Commons License
This HTML file Creative Commons License