GENERAL INFO

Title: 000051816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 N 3
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: -473.816750181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2616 -2.7602 0.5422 9.6793

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9995 -71.7916 -64.4514 -2.6473 0.0915 1.7187

JOB |

Energies

Energy Value Units
SCF Done: -473.816753141 Eh
Zero-point correction 0.157498 Eh
Thermal correction to Energy 0.168022 Eh
Thermal correction to Enthalpy 0.168966 Eh
Thermal correction to Gibbs Free Energy 0.120360 Eh
Sum of electronic and zero-point Energies -473.659255 Eh
Sum of electronic and thermal Energies -473.648731 Eh
Sum of electronic and thermal Enthalpies -473.647787 Eh
Sum of electronic and thermal Free Energies -473.696393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3656 -2.4382 -0.1693 9.6793

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2582 -72.3667 -64.0834 -2.3703 0.1073 -0.2561

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