GENERAL INFO

Title: 000243516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10FN5
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: -759.761436945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0724 2.6497 0.0010 4.8585

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0453 -66.8104 -99.3562 0.2222 0.1374 -1.4757

JOB |

Energies

Energy Value Units
SCF Done: -759.761448874 Eh
Zero-point correction 0.196460 Eh
Thermal correction to Energy 0.210302 Eh
Thermal correction to Enthalpy 0.211246 Eh
Thermal correction to Gibbs Free Energy 0.155605 Eh
Sum of electronic and zero-point Energies -759.564989 Eh
Sum of electronic and thermal Energies -759.551147 Eh
Sum of electronic and thermal Enthalpies -759.550203 Eh
Sum of electronic and thermal Free Energies -759.605844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1424 -2.5388 -0.0227 4.8586

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1617 -66.6923 -99.4267 -0.9538 -0.0626 0.0138

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