GENERAL INFO

Title: 000147054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 F 2 N 6 O 3
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: -1140.81313263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0614 -1.6589 5.5111 7.0441

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6167 -119.3608 -118.6401 -10.1100 -2.5961 -14.7548

JOB |

Energies

Energy Value Units
SCF Done: -1140.81310912 Eh
Zero-point correction 0.239050 Eh
Thermal correction to Energy 0.258220 Eh
Thermal correction to Enthalpy 0.259165 Eh
Thermal correction to Gibbs Free Energy 0.191439 Eh
Sum of electronic and zero-point Energies -1140.574059 Eh
Sum of electronic and thermal Energies -1140.554889 Eh
Sum of electronic and thermal Enthalpies -1140.553944 Eh
Sum of electronic and thermal Free Energies -1140.621670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4994 -4.9133 3.6377 7.0441

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9574 -105.1043 -133.1136 -8.4488 -4.6255 -4.4387

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