GENERAL INFO

Title: 000254653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11N5
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: -584.435316808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2957 2.3213 0.0742 2.3412

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.7274 -64.3077 -84.6809 4.3638 1.1339 -0.9907

JOB |

Energies

Energy Value Units
SCF Done: -584.435316271 Eh
Zero-point correction 0.190681 Eh
Thermal correction to Energy 0.203565 Eh
Thermal correction to Enthalpy 0.204509 Eh
Thermal correction to Gibbs Free Energy 0.151409 Eh
Sum of electronic and zero-point Energies -584.244635 Eh
Sum of electronic and thermal Energies -584.231751 Eh
Sum of electronic and thermal Enthalpies -584.230807 Eh
Sum of electronic and thermal Free Energies -584.283908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2799 2.3233 0.0723 2.3412

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.6174 -64.6232 -84.6734 3.8903 1.2632 -0.9981

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