GENERAL INFO

Title: 000274893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18FN5O8
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: -1593.97605202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0218 2.8034 -1.3838 5.0940

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.9042 -182.3442 -157.7598 -4.6609 -7.8585 11.6668

JOB |

Energies

Energy Value Units
SCF Done: -1593.97596794 Eh
Zero-point correction 0.346926 Eh
Thermal correction to Energy 0.376262 Eh
Thermal correction to Enthalpy 0.377206 Eh
Thermal correction to Gibbs Free Energy 0.281459 Eh
Sum of electronic and zero-point Energies -1593.629042 Eh
Sum of electronic and thermal Energies -1593.599706 Eh
Sum of electronic and thermal Enthalpies -1593.598762 Eh
Sum of electronic and thermal Free Energies -1593.694509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1094 -0.3880 2.9863 5.0947

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.9160 -157.7242 -186.1203 14.9976 -0.5473 -5.1741

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