GENERAL INFO

Title: 000243447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10N4O4
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: -867.633564544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3045 1.3951 -0.4196 8.4313

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9778 -95.8386 -99.1930 -21.0941 17.7009 0.9547

JOB |

Energies

Energy Value Units
SCF Done: -867.633587564 Eh
Zero-point correction 0.193886 Eh
Thermal correction to Energy 0.209407 Eh
Thermal correction to Enthalpy 0.210351 Eh
Thermal correction to Gibbs Free Energy 0.149245 Eh
Sum of electronic and zero-point Energies -867.439702 Eh
Sum of electronic and thermal Energies -867.424181 Eh
Sum of electronic and thermal Enthalpies -867.423237 Eh
Sum of electronic and thermal Free Energies -867.484342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2854 -1.4674 -0.5403 8.4317

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9124 -97.3829 -96.9647 -26.1929 -1.6676 0.4584

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