GENERAL INFO

Title: 000189917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 F 1 N 5 O 3
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -1025.61637682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1790 -1.5466 0.5460 4.4894

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2662 -123.9425 -117.4075 -6.4413 -2.4360 3.2192

JOB |

Energies

Energy Value Units
SCF Done: -1025.61635322 Eh
Zero-point correction 0.260928 Eh
Thermal correction to Energy 0.278112 Eh
Thermal correction to Enthalpy 0.279057 Eh
Thermal correction to Gibbs Free Energy 0.215569 Eh
Sum of electronic and zero-point Energies -1025.355426 Eh
Sum of electronic and thermal Energies -1025.338241 Eh
Sum of electronic and thermal Enthalpies -1025.337297 Eh
Sum of electronic and thermal Free Energies -1025.400784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0159 -2.0076 -0.0017 4.4897

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3577 -123.6148 -116.0915 6.7666 -3.2253 -2.8301

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