GENERAL INFO

Title: 000240858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148337
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: -683.252493445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5713 1.7346 -0.0004 2.3405

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8720 -74.9563 -84.9574 -17.9852 0.0054 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -683.252483565 Eh
Zero-point correction 0.181066 Eh
Thermal correction to Energy 0.194360 Eh
Thermal correction to Enthalpy 0.195304 Eh
Thermal correction to Gibbs Free Energy 0.140225 Eh
Sum of electronic and zero-point Energies -683.071417 Eh
Sum of electronic and thermal Energies -683.058124 Eh
Sum of electronic and thermal Enthalpies -683.057180 Eh
Sum of electronic and thermal Free Energies -683.112259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5263 1.7743 0.0002 2.3405

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7745 -75.7177 -84.9571 -17.5306 0.0021 0.0002

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