GENERAL INFO

Title: 000289970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11FN4O4
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: -1006.17040531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.6951 5.8802 1.0712 14.0317

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0337 -104.5130 -108.4661 -11.8799 0.1826 -0.0305

JOB |

Energies

Energy Value Units
SCF Done: -1006.17044722 Eh
Zero-point correction 0.218640 Eh
Thermal correction to Energy 0.235161 Eh
Thermal correction to Enthalpy 0.236105 Eh
Thermal correction to Gibbs Free Energy 0.172707 Eh
Sum of electronic and zero-point Energies -1005.951807 Eh
Sum of electronic and thermal Energies -1005.935286 Eh
Sum of electronic and thermal Enthalpies -1005.934342 Eh
Sum of electronic and thermal Free Energies -1005.997740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.6980 5.5254 2.2633 14.0318

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4004 -105.4685 -108.5896 -13.8693 -3.6188 -0.2077

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