GENERAL INFO

Title: 000219859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8N4O
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: -565.040199455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9987 0.9230 -0.0061 3.1376

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4226 -75.9149 -70.2765 -26.5547 0.0710 0.0508

JOB |

Energies

Energy Value Units
SCF Done: -565.040205986 Eh
Zero-point correction 0.148299 Eh
Thermal correction to Energy 0.158950 Eh
Thermal correction to Enthalpy 0.159894 Eh
Thermal correction to Gibbs Free Energy 0.110709 Eh
Sum of electronic and zero-point Energies -564.891907 Eh
Sum of electronic and thermal Energies -564.881256 Eh
Sum of electronic and thermal Enthalpies -564.880312 Eh
Sum of electronic and thermal Free Energies -564.929497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0818 -0.5895 0.0059 3.1377

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4293 -81.5825 -70.2762 24.3455 0.0114 0.0026

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