GENERAL INFO

Title: 000297406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9N3O3
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: -661.316346503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8768 -0.2332 -0.2023 6.8837

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8707 -85.3122 -75.3396 -1.3497 0.9267 -1.5364

JOB |

Energies

Energy Value Units
SCF Done: -661.316354854 Eh
Zero-point correction 0.166335 Eh
Thermal correction to Energy 0.178865 Eh
Thermal correction to Enthalpy 0.179809 Eh
Thermal correction to Gibbs Free Energy 0.126720 Eh
Sum of electronic and zero-point Energies -661.150020 Eh
Sum of electronic and thermal Energies -661.137490 Eh
Sum of electronic and thermal Enthalpies -661.136546 Eh
Sum of electronic and thermal Free Energies -661.189635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8501 -0.2151 0.6444 6.8837

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1500 -84.7035 -75.6653 -0.2619 -1.9805 -3.0055

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