GENERAL INFO

Title: 000254583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157194
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: -473.862455952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5541 -0.5731 -0.2109 2.6260

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4522 -64.7796 -67.0819 -0.0470 1.1841 -0.4133

JOB |

Energies

Energy Value Units
SCF Done: -473.862461521 Eh
Zero-point correction 0.158993 Eh
Thermal correction to Energy 0.168011 Eh
Thermal correction to Enthalpy 0.168956 Eh
Thermal correction to Gibbs Free Energy 0.124219 Eh
Sum of electronic and zero-point Energies -473.703469 Eh
Sum of electronic and thermal Energies -473.694450 Eh
Sum of electronic and thermal Enthalpies -473.693506 Eh
Sum of electronic and thermal Free Energies -473.738243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5575 -0.4696 0.3665 2.6260

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9620 -64.7336 -67.1425 0.5492 1.2586 -0.1090

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