GENERAL INFO

Title: 000242213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10N2O3
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: -683.218649844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6631 2.6606 0.0466 2.7424

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2744 -96.7024 -73.0616 -2.0012 5.5527 -1.5357

JOB |

Energies

Energy Value Units
SCF Done: -683.218675889 Eh
Zero-point correction 0.181050 Eh
Thermal correction to Energy 0.194026 Eh
Thermal correction to Enthalpy 0.194970 Eh
Thermal correction to Gibbs Free Energy 0.139530 Eh
Sum of electronic and zero-point Energies -683.037626 Eh
Sum of electronic and thermal Energies -683.024650 Eh
Sum of electronic and thermal Enthalpies -683.023706 Eh
Sum of electronic and thermal Free Energies -683.079146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7646 1.9820 -0.6941 2.7430

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4069 -93.6468 -75.6222 -5.1383 7.6019 3.6474

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