GENERAL INFO

Title: 000126569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 F 1 N 3 O 4
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: -835.597433409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5483 -2.7261 0.2475 4.4815

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1609 -82.5618 -83.8506 8.7458 -8.0456 3.0368

JOB |

Energies

Energy Value Units
SCF Done: -835.597406308 Eh
Zero-point correction 0.161948 Eh
Thermal correction to Energy 0.176237 Eh
Thermal correction to Enthalpy 0.177181 Eh
Thermal correction to Gibbs Free Energy 0.119631 Eh
Sum of electronic and zero-point Energies -835.435459 Eh
Sum of electronic and thermal Energies -835.421169 Eh
Sum of electronic and thermal Enthalpies -835.420225 Eh
Sum of electronic and thermal Free Energies -835.477775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6827 2.5374 0.2888 4.4815

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4404 -83.5953 -84.2500 9.3899 8.2548 -3.6375

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