GENERAL INFO

Title: 000173266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 F 1 N 3 O 7
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: -1177.58927570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5271 2.9687 -1.3663 6.4209

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0256 -136.9941 -120.6538 -12.2040 6.5626 4.7188

JOB |

Energies

Energy Value Units
SCF Done: -1177.58930460 Eh
Zero-point correction 0.237185 Eh
Thermal correction to Energy 0.256364 Eh
Thermal correction to Enthalpy 0.257309 Eh
Thermal correction to Gibbs Free Energy 0.188641 Eh
Sum of electronic and zero-point Energies -1177.352120 Eh
Sum of electronic and thermal Energies -1177.332940 Eh
Sum of electronic and thermal Enthalpies -1177.331996 Eh
Sum of electronic and thermal Free Energies -1177.400664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6926 -2.8946 -0.6658 6.4209

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6939 -136.8528 -119.4392 -14.4105 -3.8595 -0.5332

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