GENERAL INFO

Title: 000149334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 F 1 N 3 O 2
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: -607.867918427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8064 4.1799 0.0030 7.1544

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1514 -66.7127 -60.7951 7.7001 -0.0131 0.0043

JOB |

Energies

Energy Value Units
SCF Done: -607.867955254 Eh
Zero-point correction 0.117614 Eh
Thermal correction to Energy 0.128069 Eh
Thermal correction to Enthalpy 0.129013 Eh
Thermal correction to Gibbs Free Energy 0.081208 Eh
Sum of electronic and zero-point Energies -607.750341 Eh
Sum of electronic and thermal Energies -607.739886 Eh
Sum of electronic and thermal Enthalpies -607.738942 Eh
Sum of electronic and thermal Free Energies -607.786747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2373 -3.5041 -0.0026 7.1542

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4966 -68.7510 -60.7959 -7.3694 0.0079 0.0003

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