GENERAL INFO

Title: 000270928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12FN5O3
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: -986.351795448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8665 -4.7334 -1.7447 5.8023

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2178 -117.5300 -102.2976 9.0979 -8.6332 2.5338

JOB |

Energies

Energy Value Units
SCF Done: -986.351768931 Eh
Zero-point correction 0.231948 Eh
Thermal correction to Energy 0.248506 Eh
Thermal correction to Enthalpy 0.249450 Eh
Thermal correction to Gibbs Free Energy 0.186885 Eh
Sum of electronic and zero-point Energies -986.119821 Eh
Sum of electronic and thermal Energies -986.103263 Eh
Sum of electronic and thermal Enthalpies -986.102319 Eh
Sum of electronic and thermal Free Energies -986.164884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0775 -4.6481 1.6089 5.8021

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2683 -116.1066 -103.1159 -9.8006 -8.4953 -2.5343

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