GENERAL INFO

Title: 000299624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187902
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: -605.435837207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5382 -0.3710 -0.5266 3.5963

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1565 -75.7016 -75.1940 0.8637 -3.1001 -2.9481

JOB |

Energies

Energy Value Units
SCF Done: -605.435863590 Eh
Zero-point correction 0.197804 Eh
Thermal correction to Energy 0.211515 Eh
Thermal correction to Enthalpy 0.212459 Eh
Thermal correction to Gibbs Free Energy 0.156295 Eh
Sum of electronic and zero-point Energies -605.238059 Eh
Sum of electronic and thermal Energies -605.224349 Eh
Sum of electronic and thermal Enthalpies -605.223405 Eh
Sum of electronic and thermal Free Energies -605.279569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5613 -0.0102 -0.4994 3.5962

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6297 -72.6583 -78.4841 2.3292 0.3984 0.6843

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