GENERAL INFO

Title: 000219576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12N4O2
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: -642.619705991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3499 1.7129 -2.2767 6.0613

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5636 -84.3238 -81.1244 -1.4292 -15.8740 -0.1458

JOB |

Energies

Energy Value Units
SCF Done: -642.619679338 Eh
Zero-point correction 0.197771 Eh
Thermal correction to Energy 0.212573 Eh
Thermal correction to Enthalpy 0.213517 Eh
Thermal correction to Gibbs Free Energy 0.154391 Eh
Sum of electronic and zero-point Energies -642.421909 Eh
Sum of electronic and thermal Energies -642.407107 Eh
Sum of electronic and thermal Enthalpies -642.406162 Eh
Sum of electronic and thermal Free Energies -642.465289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3277 -1.6722 -2.3574 6.0612

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3283 -81.0742 -84.4051 -15.9894 -3.3028 0.6607

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