GENERAL INFO

Title: 000272956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170838
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: -683.154176897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3472 -3.7059 1.3745 4.1759

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5701 -89.9589 -78.0362 10.2897 -17.7356 -1.5026

JOB |

Energies

Energy Value Units
SCF Done: -683.154153276 Eh
Zero-point correction 0.178486 Eh
Thermal correction to Energy 0.192226 Eh
Thermal correction to Enthalpy 0.193170 Eh
Thermal correction to Gibbs Free Energy 0.138203 Eh
Sum of electronic and zero-point Energies -682.975668 Eh
Sum of electronic and thermal Energies -682.961928 Eh
Sum of electronic and thermal Enthalpies -682.960983 Eh
Sum of electronic and thermal Free Energies -683.015950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4304 -3.9001 0.4273 4.1760

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8893 -87.1809 -81.9158 -16.1746 -11.4762 5.7554

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