GENERAL INFO

Title: 000296480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11N5O
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: -773.666464661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6468 6.6350 -0.2073 8.1030

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8894 -107.0229 -101.8315 8.6294 0.8601 0.7824

JOB |

Energies

Energy Value Units
SCF Done: -773.666450770 Eh
Zero-point correction 0.211202 Eh
Thermal correction to Energy 0.226147 Eh
Thermal correction to Enthalpy 0.227091 Eh
Thermal correction to Gibbs Free Energy 0.167418 Eh
Sum of electronic and zero-point Energies -773.455249 Eh
Sum of electronic and thermal Energies -773.440304 Eh
Sum of electronic and thermal Enthalpies -773.439360 Eh
Sum of electronic and thermal Free Energies -773.499032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8978 -6.4546 0.0976 8.1030

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6961 -108.3668 -101.8034 5.7074 -0.4911 0.1421

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