GENERAL INFO

Title: 000254584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157193
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: -473.868391176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1548 -1.0184 -0.0009 3.3151

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1660 -65.0041 -66.7523 -0.3877 0.0008 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -473.868390948 Eh
Zero-point correction 0.157691 Eh
Thermal correction to Energy 0.166425 Eh
Thermal correction to Enthalpy 0.167369 Eh
Thermal correction to Gibbs Free Energy 0.123908 Eh
Sum of electronic and zero-point Energies -473.710700 Eh
Sum of electronic and thermal Energies -473.701966 Eh
Sum of electronic and thermal Enthalpies -473.701022 Eh
Sum of electronic and thermal Free Energies -473.744483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1416 1.0586 0.0009 3.3151

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2526 -64.9618 -66.7524 0.5710 -0.0015 0.0000

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