GENERAL INFO

Title: 000072180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 F 1 N 5 O 2
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: -911.204267876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9183 2.3807 1.6903 3.0608

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6478 -101.2988 -111.5126 23.2612 2.7803 -0.2846

JOB |

Energies

Energy Value Units
SCF Done: -911.204236401 Eh
Zero-point correction 0.228112 Eh
Thermal correction to Energy 0.243624 Eh
Thermal correction to Enthalpy 0.244568 Eh
Thermal correction to Gibbs Free Energy 0.183787 Eh
Sum of electronic and zero-point Energies -910.976125 Eh
Sum of electronic and thermal Energies -910.960613 Eh
Sum of electronic and thermal Enthalpies -910.959668 Eh
Sum of electronic and thermal Free Energies -911.020450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0069 -2.1541 1.9265 3.0603

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6820 -102.2491 -111.7318 22.3828 -4.7468 -0.3080

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