GENERAL INFO

Title: 000267292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11N5
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: -736.632983098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5779 1.0522 1.7675 2.5925

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2384 -100.4302 -94.9754 -6.9804 -8.5401 6.0708

JOB |

Energies

Energy Value Units
SCF Done: -736.632991770 Eh
Zero-point correction 0.213982 Eh
Thermal correction to Energy 0.228031 Eh
Thermal correction to Enthalpy 0.228975 Eh
Thermal correction to Gibbs Free Energy 0.171257 Eh
Sum of electronic and zero-point Energies -736.419009 Eh
Sum of electronic and thermal Energies -736.404960 Eh
Sum of electronic and thermal Enthalpies -736.404016 Eh
Sum of electronic and thermal Free Energies -736.461735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6548 1.9958 0.0035 2.5926

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9760 -89.8765 -104.3999 11.8540 -0.0169 0.0225

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