GENERAL INFO

Title: 000141182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 F 1 N 2 O 6
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: -854.187061367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9169 -1.7773 0.1259 2.6171

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4227 -80.1165 -82.2517 -6.2308 0.4501 2.2383

JOB |

Energies

Energy Value Units
SCF Done: -854.187057597 Eh
Zero-point correction 0.136066 Eh
Thermal correction to Energy 0.150708 Eh
Thermal correction to Enthalpy 0.151652 Eh
Thermal correction to Gibbs Free Energy 0.090606 Eh
Sum of electronic and zero-point Energies -854.050991 Eh
Sum of electronic and thermal Energies -854.036350 Eh
Sum of electronic and thermal Enthalpies -854.035405 Eh
Sum of electronic and thermal Free Energies -854.096452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8891 -1.8088 0.0909 2.6170

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2068 -81.0534 -81.6751 6.5712 -0.4649 -2.3008

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