GENERAL INFO

Title: 000145365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 F 1 N 5 O 7
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: -1170.14334190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9581 -1.7844 -0.9097 2.2203

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2701 -100.9724 -114.2940 -11.8079 -0.3054 0.3742

JOB |

Energies

Energy Value Units
SCF Done: -1170.14333978 Eh
Zero-point correction 0.177799 Eh
Thermal correction to Energy 0.197807 Eh
Thermal correction to Enthalpy 0.198751 Eh
Thermal correction to Gibbs Free Energy 0.125973 Eh
Sum of electronic and zero-point Energies -1169.965540 Eh
Sum of electronic and thermal Energies -1169.945533 Eh
Sum of electronic and thermal Enthalpies -1169.944589 Eh
Sum of electronic and thermal Free Energies -1170.017367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9692 1.7677 -0.9305 2.2203

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3861 -100.6784 -114.3227 -11.2430 0.5796 -0.3818

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