GENERAL INFO

Title: 000257285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14N4O4
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: -870.262786964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3488 -3.2126 0.7562 3.3187

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8061 -104.6426 -102.6007 1.6350 -7.6982 -0.2532

JOB |

Energies

Energy Value Units
SCF Done: -870.262812796 Eh
Zero-point correction 0.242694 Eh
Thermal correction to Energy 0.260464 Eh
Thermal correction to Enthalpy 0.261409 Eh
Thermal correction to Gibbs Free Energy 0.195515 Eh
Sum of electronic and zero-point Energies -870.020119 Eh
Sum of electronic and thermal Energies -870.002348 Eh
Sum of electronic and thermal Enthalpies -870.001404 Eh
Sum of electronic and thermal Free Energies -870.067297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2236 -3.2673 -0.5377 3.3187

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1854 -104.6656 -102.4000 -1.7927 -7.4262 0.7769

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