GENERAL INFO

Title: 000261213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10FN3O2
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: -762.536225926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2210 1.0860 0.8744 1.4117

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2364 -93.0748 -90.3685 -5.0460 6.2293 -4.2272

JOB |

Energies

Energy Value Units
SCF Done: -762.536220717 Eh
Zero-point correction 0.186542 Eh
Thermal correction to Energy 0.200351 Eh
Thermal correction to Enthalpy 0.201295 Eh
Thermal correction to Gibbs Free Energy 0.144115 Eh
Sum of electronic and zero-point Energies -762.349678 Eh
Sum of electronic and thermal Energies -762.335869 Eh
Sum of electronic and thermal Enthalpies -762.334925 Eh
Sum of electronic and thermal Free Energies -762.392106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2703 1.0106 -0.9480 1.4117

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3249 -92.5263 -90.6113 5.0790 6.4386 4.3595

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