GENERAL INFO

Title: 000056328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36554
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: -911.205647114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5190 1.0270 -1.2404 2.2137

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2669 -112.1380 -101.1877 -12.5546 -3.7565 2.8756

JOB |

Energies

Energy Value Units
SCF Done: -911.205643176 Eh
Zero-point correction 0.228071 Eh
Thermal correction to Energy 0.243576 Eh
Thermal correction to Enthalpy 0.244520 Eh
Thermal correction to Gibbs Free Energy 0.183598 Eh
Sum of electronic and zero-point Energies -910.977573 Eh
Sum of electronic and thermal Energies -910.962067 Eh
Sum of electronic and thermal Enthalpies -910.961123 Eh
Sum of electronic and thermal Free Energies -911.022045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6390 -0.8805 1.1992 2.2135

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7015 -112.9976 -101.2120 12.4373 2.5069 4.2124

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