GENERAL INFO

Title: 000250938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155418
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: -683.291549177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1854 -4.7491 3.6024 5.9637

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5690 -73.0639 -84.7578 -10.8456 10.0833 -0.3623

JOB |

Energies

Energy Value Units
SCF Done: -683.291591863 Eh
Zero-point correction 0.181955 Eh
Thermal correction to Energy 0.194697 Eh
Thermal correction to Enthalpy 0.195641 Eh
Thermal correction to Gibbs Free Energy 0.142132 Eh
Sum of electronic and zero-point Energies -683.109637 Eh
Sum of electronic and thermal Energies -683.096895 Eh
Sum of electronic and thermal Enthalpies -683.095951 Eh
Sum of electronic and thermal Free Energies -683.149459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2660 -4.1419 -4.2824 5.9637

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3236 -69.9701 -87.4621 8.8556 10.3704 2.7892

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