GENERAL INFO

Title: 000252614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10N4O3
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: -792.651212997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.3628 1.4751 4.6402 13.2871

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9837 -90.2888 -92.9815 -6.3200 -6.7769 2.2416

JOB |

Energies

Energy Value Units
SCF Done: -792.651224370 Eh
Zero-point correction 0.193012 Eh
Thermal correction to Energy 0.207470 Eh
Thermal correction to Enthalpy 0.208414 Eh
Thermal correction to Gibbs Free Energy 0.148507 Eh
Sum of electronic and zero-point Energies -792.458213 Eh
Sum of electronic and thermal Energies -792.443754 Eh
Sum of electronic and thermal Enthalpies -792.442810 Eh
Sum of electronic and thermal Free Energies -792.502717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.4793 0.3444 4.5491 13.2871

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8030 -91.2541 -91.8185 -3.3908 8.6842 -2.7938

Report data Creative Commons License
This HTML file Creative Commons License