GENERAL INFO

Title: 000286721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185356
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: -642.659239536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0443 -3.2954 4.3565 5.4627

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3356 -67.4554 -73.9654 -0.6994 -0.2890 11.7318

JOB |

Energies

Energy Value Units
SCF Done: -642.659211747 Eh
Zero-point correction 0.200248 Eh
Thermal correction to Energy 0.212454 Eh
Thermal correction to Enthalpy 0.213399 Eh
Thermal correction to Gibbs Free Energy 0.162838 Eh
Sum of electronic and zero-point Energies -642.458964 Eh
Sum of electronic and thermal Energies -642.446757 Eh
Sum of electronic and thermal Enthalpies -642.445813 Eh
Sum of electronic and thermal Free Energies -642.496374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0143 2.9840 4.5757 5.4627

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3481 -66.1359 -75.8647 0.1934 -0.0592 -11.4888

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