GENERAL INFO

Title: 000272931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14FN5O4
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: -1100.73003511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0418 -2.2229 -1.2573 4.7811

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5277 -124.4400 -125.2717 16.5962 13.9778 -8.6253

JOB |

Energies

Energy Value Units
SCF Done: -1100.73003844 Eh
Zero-point correction 0.262602 Eh
Thermal correction to Energy 0.281370 Eh
Thermal correction to Enthalpy 0.282314 Eh
Thermal correction to Gibbs Free Energy 0.214232 Eh
Sum of electronic and zero-point Energies -1100.467436 Eh
Sum of electronic and thermal Energies -1100.448669 Eh
Sum of electronic and thermal Enthalpies -1100.447725 Eh
Sum of electronic and thermal Free Energies -1100.515807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0616 -2.4321 -0.6716 4.7814

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5247 -127.8724 -121.3651 19.5182 12.2771 -7.6831

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