GENERAL INFO

Title: 000295778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13N3O3
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: -739.744022961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2625 5.3151 -2.4177 6.6888

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2792 -92.5678 -89.4821 0.6791 -2.3838 8.1421

JOB |

Energies

Energy Value Units
SCF Done: -739.744049627 Eh
Zero-point correction 0.218716 Eh
Thermal correction to Energy 0.234703 Eh
Thermal correction to Enthalpy 0.235647 Eh
Thermal correction to Gibbs Free Energy 0.174438 Eh
Sum of electronic and zero-point Energies -739.525333 Eh
Sum of electronic and thermal Energies -739.509347 Eh
Sum of electronic and thermal Enthalpies -739.508403 Eh
Sum of electronic and thermal Free Energies -739.569612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0517 -5.6126 1.9827 6.6892

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2729 -96.5430 -83.7824 0.4013 0.1946 2.4805

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