GENERAL INFO

Title: 000221090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13N5
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: -623.691985976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2819 -1.8128 -0.1543 2.9184

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6785 -85.7583 -84.9921 6.9679 -0.0496 -0.2678

JOB |

Energies

Energy Value Units
SCF Done: -623.691984491 Eh
Zero-point correction 0.219172 Eh
Thermal correction to Energy 0.232631 Eh
Thermal correction to Enthalpy 0.233576 Eh
Thermal correction to Gibbs Free Energy 0.178671 Eh
Sum of electronic and zero-point Energies -623.472813 Eh
Sum of electronic and thermal Energies -623.459353 Eh
Sum of electronic and thermal Enthalpies -623.458409 Eh
Sum of electronic and thermal Free Energies -623.513314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3000 -1.7913 0.1371 2.9184

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0283 -86.0167 -84.9936 -6.5535 -0.1972 0.3349

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