GENERAL INFO

Title: 000248569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N4
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: -568.384379724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8488 1.5709 -0.5099 3.2929

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1390 -73.6476 -73.9597 11.6793 -0.0056 1.6735

JOB |

Energies

Energy Value Units
SCF Done: -568.384371144 Eh
Zero-point correction 0.202039 Eh
Thermal correction to Energy 0.214828 Eh
Thermal correction to Enthalpy 0.215772 Eh
Thermal correction to Gibbs Free Energy 0.160969 Eh
Sum of electronic and zero-point Energies -568.182333 Eh
Sum of electronic and thermal Energies -568.169543 Eh
Sum of electronic and thermal Enthalpies -568.168599 Eh
Sum of electronic and thermal Free Energies -568.223402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9445 0.7866 1.2470 3.2930

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8940 -72.6263 -76.0428 -8.1248 -5.8538 -0.7158

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