GENERAL INFO

Title: 000234600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138079
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: -661.300948282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5346 2.4083 -0.7710 3.5803

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0956 -78.7375 -76.3268 -2.4049 0.6624 1.0560

JOB |

Energies

Energy Value Units
SCF Done: -661.300951848 Eh
Zero-point correction 0.165461 Eh
Thermal correction to Energy 0.178268 Eh
Thermal correction to Enthalpy 0.179212 Eh
Thermal correction to Gibbs Free Energy 0.123575 Eh
Sum of electronic and zero-point Energies -661.135491 Eh
Sum of electronic and thermal Energies -661.122684 Eh
Sum of electronic and thermal Enthalpies -661.121740 Eh
Sum of electronic and thermal Free Energies -661.177377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9790 1.9858 0.0110 3.5803

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4785 -78.9689 -75.9371 2.4968 -0.0971 0.0844

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