GENERAL INFO

Title: 000294681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13N3O5
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: -1004.26610434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4114 6.9583 -0.3444 7.1084

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8626 -111.2179 -114.5185 -8.2993 -4.6467 -0.4674

JOB |

Energies

Energy Value Units
SCF Done: -1004.26608243 Eh
Zero-point correction 0.246571 Eh
Thermal correction to Energy 0.265855 Eh
Thermal correction to Enthalpy 0.266799 Eh
Thermal correction to Gibbs Free Energy 0.197389 Eh
Sum of electronic and zero-point Energies -1004.019511 Eh
Sum of electronic and thermal Energies -1004.000227 Eh
Sum of electronic and thermal Enthalpies -1003.999283 Eh
Sum of electronic and thermal Free Energies -1004.068694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5725 6.8699 0.9285 7.1085

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1623 -110.5888 -114.8235 9.0203 -4.1439 0.2516

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