GENERAL INFO

Title: 000122621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91848
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: -1061.44325418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8916 -4.6134 -1.9507 5.0875

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5389 -110.1788 -116.8648 -3.9671 12.6390 6.6542

JOB |

Energies

Energy Value Units
SCF Done: -1061.44327366 Eh
Zero-point correction 0.231956 Eh
Thermal correction to Energy 0.251378 Eh
Thermal correction to Enthalpy 0.252322 Eh
Thermal correction to Gibbs Free Energy 0.181795 Eh
Sum of electronic and zero-point Energies -1061.211318 Eh
Sum of electronic and thermal Energies -1061.191896 Eh
Sum of electronic and thermal Enthalpies -1061.190951 Eh
Sum of electronic and thermal Free Energies -1061.261479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9985 4.6391 1.8345 5.0876

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9342 -110.4551 -117.0366 3.0927 -12.7561 5.8681

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