GENERAL INFO

Title: 000296112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186480
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: -736.657369218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9468 0.0684 0.0017 1.9480

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2886 -79.3211 -103.8388 0.7105 0.0272 -0.7895

JOB |

Energies

Energy Value Units
SCF Done: -736.657379989 Eh
Zero-point correction 0.214592 Eh
Thermal correction to Energy 0.227768 Eh
Thermal correction to Enthalpy 0.228712 Eh
Thermal correction to Gibbs Free Energy 0.174737 Eh
Sum of electronic and zero-point Energies -736.442788 Eh
Sum of electronic and thermal Energies -736.429612 Eh
Sum of electronic and thermal Enthalpies -736.428668 Eh
Sum of electronic and thermal Free Energies -736.482643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9481 0.0320 -0.0052 1.9483

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3664 -79.3887 -103.8642 -1.0708 -0.0200 0.0051

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