GENERAL INFO

Title: 000198062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 N 4
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: -567.258969061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8461 -2.9249 -0.0096 3.0449

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7809 -64.5817 -81.4035 2.5315 0.3411 -0.1104

JOB |

Energies

Energy Value Units
SCF Done: -567.258957513 Eh
Zero-point correction 0.182462 Eh
Thermal correction to Energy 0.193449 Eh
Thermal correction to Enthalpy 0.194393 Eh
Thermal correction to Gibbs Free Energy 0.146329 Eh
Sum of electronic and zero-point Energies -567.076495 Eh
Sum of electronic and thermal Energies -567.065509 Eh
Sum of electronic and thermal Enthalpies -567.064565 Eh
Sum of electronic and thermal Free Energies -567.112628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9963 2.8770 0.0133 3.0447

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5645 -65.2228 -81.4093 -2.1467 0.0560 -0.0280

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