GENERAL INFO

Title: 000247442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9N3
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: -473.868667423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1971 -4.3807 0.0080 6.7970

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3335 -58.5788 -66.9002 -4.6329 0.0103 -0.0123

JOB |

Energies

Energy Value Units
SCF Done: -473.868666199 Eh
Zero-point correction 0.156079 Eh
Thermal correction to Energy 0.166947 Eh
Thermal correction to Enthalpy 0.167891 Eh
Thermal correction to Gibbs Free Energy 0.120386 Eh
Sum of electronic and zero-point Energies -473.712588 Eh
Sum of electronic and thermal Energies -473.701719 Eh
Sum of electronic and thermal Enthalpies -473.700775 Eh
Sum of electronic and thermal Free Energies -473.748280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1315 4.4573 -0.0015 6.7971

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7148 -59.2189 -66.9003 3.4245 -0.0125 -0.0054

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