GENERAL INFO

Title: 000244329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9FN6O
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: -888.953997601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2880 -3.7324 -0.9956 4.4897

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0093 -94.6818 -106.3297 -15.0630 -3.6455 3.4578

JOB |

Energies

Energy Value Units
SCF Done: -888.953995007 Eh
Zero-point correction 0.194258 Eh
Thermal correction to Energy 0.209173 Eh
Thermal correction to Enthalpy 0.210118 Eh
Thermal correction to Gibbs Free Energy 0.151759 Eh
Sum of electronic and zero-point Energies -888.759737 Eh
Sum of electronic and thermal Energies -888.744822 Eh
Sum of electronic and thermal Enthalpies -888.743877 Eh
Sum of electronic and thermal Free Energies -888.802236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1083 3.9639 0.0018 4.4897

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5682 -92.4502 -107.2621 -14.7961 -0.0354 0.0120

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