GENERAL INFO

Title: 000251140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12N4O
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: -605.520392266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4665 1.6628 -1.7867 3.4700

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4717 -82.9226 -68.7327 -5.1008 7.9193 2.1923

JOB |

Energies

Energy Value Units
SCF Done: -605.520414636 Eh
Zero-point correction 0.204237 Eh
Thermal correction to Energy 0.216152 Eh
Thermal correction to Enthalpy 0.217097 Eh
Thermal correction to Gibbs Free Energy 0.165998 Eh
Sum of electronic and zero-point Energies -605.316178 Eh
Sum of electronic and thermal Energies -605.304262 Eh
Sum of electronic and thermal Enthalpies -605.303318 Eh
Sum of electronic and thermal Free Energies -605.354417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5875 2.2782 0.3933 3.4699

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7068 -76.9963 -75.8492 -9.3909 1.2604 -7.1096

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