GENERAL INFO

Title: 000227932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10N4O2
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: -641.401610431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7672 -5.5645 0.5803 5.6470

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8735 -82.8712 -77.9717 27.6551 -2.8137 1.6363

JOB |

Energies

Energy Value Units
SCF Done: -641.401609472 Eh
Zero-point correction 0.176006 Eh
Thermal correction to Energy 0.189186 Eh
Thermal correction to Enthalpy 0.190130 Eh
Thermal correction to Gibbs Free Energy 0.135643 Eh
Sum of electronic and zero-point Energies -641.225604 Eh
Sum of electronic and thermal Energies -641.212424 Eh
Sum of electronic and thermal Enthalpies -641.211480 Eh
Sum of electronic and thermal Free Energies -641.265966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0087 -5.5558 0.0039 5.6466

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3807 -85.9530 -77.6847 -27.4743 -0.0209 0.0006

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