GENERAL INFO

Title: 000294392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15N7O3
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: -997.752050494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8588 -0.9081 -0.8667 2.2430

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9327 -117.4499 -120.9805 -8.9839 -13.3912 0.5473

JOB |

Energies

Energy Value Units
SCF Done: -997.752023011 Eh
Zero-point correction 0.272992 Eh
Thermal correction to Energy 0.290928 Eh
Thermal correction to Enthalpy 0.291872 Eh
Thermal correction to Gibbs Free Energy 0.226777 Eh
Sum of electronic and zero-point Energies -997.479031 Eh
Sum of electronic and thermal Energies -997.461095 Eh
Sum of electronic and thermal Enthalpies -997.460151 Eh
Sum of electronic and thermal Free Energies -997.525246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8691 -1.2401 0.0046 2.2431

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6479 -118.5025 -119.8074 -16.0662 -1.8291 -2.3530

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