GENERAL INFO

Title: 000255391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6FN3O
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: -532.832409397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8910 3.8831 0.0016 4.8411

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8297 -57.7060 -58.2949 17.5917 0.0057 -0.0043

JOB |

Energies

Energy Value Units
SCF Done: -532.832382271 Eh
Zero-point correction 0.115075 Eh
Thermal correction to Energy 0.124315 Eh
Thermal correction to Enthalpy 0.125259 Eh
Thermal correction to Gibbs Free Energy 0.080789 Eh
Sum of electronic and zero-point Energies -532.717307 Eh
Sum of electronic and thermal Energies -532.708067 Eh
Sum of electronic and thermal Enthalpies -532.707123 Eh
Sum of electronic and thermal Free Energies -532.751594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6810 4.0310 0.0016 4.8412

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0753 -59.9572 -58.2948 17.4391 0.0043 -0.0027

Report data Creative Commons License
This HTML file Creative Commons License