GENERAL INFO

Title: 000254841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157015
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: -473.829760798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8232 -1.2211 0.3291 6.9394

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6569 -55.5959 -66.1135 -9.5798 0.3329 -0.4600

JOB |

Energies

Energy Value Units
SCF Done: -473.829772713 Eh
Zero-point correction 0.156868 Eh
Thermal correction to Energy 0.167750 Eh
Thermal correction to Enthalpy 0.168694 Eh
Thermal correction to Gibbs Free Energy 0.120895 Eh
Sum of electronic and zero-point Energies -473.672904 Eh
Sum of electronic and thermal Energies -473.662023 Eh
Sum of electronic and thermal Enthalpies -473.661078 Eh
Sum of electronic and thermal Free Energies -473.708878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8802 -0.9026 0.0852 6.9396

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8388 -56.6573 -66.1426 -9.4680 0.2955 -0.0549

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