GENERAL INFO

Title: 000196536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 F 1 N 5 O 4
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: -1061.46310162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3457 -6.6305 -0.8430 11.4898

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5786 -120.6525 -118.8534 39.9613 13.2129 -4.1793

JOB |

Energies

Energy Value Units
SCF Done: -1061.46302710 Eh
Zero-point correction 0.234119 Eh
Thermal correction to Energy 0.252765 Eh
Thermal correction to Enthalpy 0.253710 Eh
Thermal correction to Gibbs Free Energy 0.186411 Eh
Sum of electronic and zero-point Energies -1061.228908 Eh
Sum of electronic and thermal Energies -1061.210262 Eh
Sum of electronic and thermal Enthalpies -1061.209317 Eh
Sum of electronic and thermal Free Energies -1061.276616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7092 6.0157 -1.2528 11.4903

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7518 -117.3652 -117.0950 -42.4375 -1.0920 0.3214

Report data Creative Commons License
This HTML file Creative Commons License