GENERAL INFO

Title: 000261820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168902
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: -683.282063468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1219 1.8352 0.1436 1.8449

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3526 -85.9725 -84.5239 4.4349 1.2329 -1.6890

JOB |

Energies

Energy Value Units
SCF Done: -683.282062237 Eh
Zero-point correction 0.182221 Eh
Thermal correction to Energy 0.195865 Eh
Thermal correction to Enthalpy 0.196810 Eh
Thermal correction to Gibbs Free Energy 0.139254 Eh
Sum of electronic and zero-point Energies -683.099842 Eh
Sum of electronic and thermal Energies -683.086197 Eh
Sum of electronic and thermal Enthalpies -683.085253 Eh
Sum of electronic and thermal Free Energies -683.142808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1332 -1.8316 0.1764 1.8449

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2290 -85.9905 -84.6253 4.5889 -0.9341 1.8201

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