GENERAL INFO

Title: 000277311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9N7
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: -768.688680615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0528 -6.5902 -0.0575 8.3045

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5263 -97.4350 -100.3404 13.5074 0.2854 0.0773

JOB |

Energies

Energy Value Units
SCF Done: -768.688681931 Eh
Zero-point correction 0.189042 Eh
Thermal correction to Energy 0.203003 Eh
Thermal correction to Enthalpy 0.203947 Eh
Thermal correction to Gibbs Free Energy 0.145700 Eh
Sum of electronic and zero-point Energies -768.499640 Eh
Sum of electronic and thermal Energies -768.485679 Eh
Sum of electronic and thermal Enthalpies -768.484735 Eh
Sum of electronic and thermal Free Energies -768.542982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1012 6.5530 -0.0027 8.3045

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5978 -98.3514 -100.3427 -13.9860 0.0194 -0.0147

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