GENERAL INFO

Title: 000262394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N4O3
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: -754.549872255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2120 -0.0555 0.3591 8.2200

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4213 -92.7848 -83.9416 -21.4581 0.9145 1.2849

JOB |

Energies

Energy Value Units
SCF Done: -754.549875687 Eh
Zero-point correction 0.185067 Eh
Thermal correction to Energy 0.199692 Eh
Thermal correction to Enthalpy 0.200637 Eh
Thermal correction to Gibbs Free Energy 0.143336 Eh
Sum of electronic and zero-point Energies -754.364809 Eh
Sum of electronic and thermal Energies -754.350183 Eh
Sum of electronic and thermal Enthalpies -754.349239 Eh
Sum of electronic and thermal Free Energies -754.406540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1723 0.7757 -0.4258 8.2201

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4663 -96.5920 -83.9194 21.5961 -0.5925 1.4302

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