GENERAL INFO

Title: 000129656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 F 1 N 3 O 5
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: -988.086343162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3678 1.1989 -2.7895 4.5344

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9939 -108.0955 -102.8285 -10.1421 -0.9421 6.5811

JOB |

Energies

Energy Value Units
SCF Done: -988.086317467 Eh
Zero-point correction 0.199769 Eh
Thermal correction to Energy 0.216839 Eh
Thermal correction to Enthalpy 0.217783 Eh
Thermal correction to Gibbs Free Energy 0.150686 Eh
Sum of electronic and zero-point Energies -987.886548 Eh
Sum of electronic and thermal Energies -987.869479 Eh
Sum of electronic and thermal Enthalpies -987.868535 Eh
Sum of electronic and thermal Free Energies -987.935631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3759 1.3464 2.7111 4.5342

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5718 -108.9100 -102.0432 9.9475 -1.7155 -6.2687

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