GENERAL INFO

Title: 000126916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 F 1 N 5 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: -1061.47763405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2087 3.3443 -3.8720 6.0393

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0907 -106.0152 -131.5923 -13.3493 -9.5151 2.5904

JOB |

Energies

Energy Value Units
SCF Done: -1061.47764942 Eh
Zero-point correction 0.235645 Eh
Thermal correction to Energy 0.253287 Eh
Thermal correction to Enthalpy 0.254231 Eh
Thermal correction to Gibbs Free Energy 0.189466 Eh
Sum of electronic and zero-point Energies -1061.242005 Eh
Sum of electronic and thermal Energies -1061.224363 Eh
Sum of electronic and thermal Enthalpies -1061.223419 Eh
Sum of electronic and thermal Free Energies -1061.288184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0297 -5.3830 2.5367 6.0392

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4721 -120.6123 -111.8501 13.1431 15.1488 -3.4575

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