GENERAL INFO

Title: 000171118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 N 2 O 4
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: -682.275684403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2322 3.9077 0.5184 5.7837

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0993 -73.8503 -69.1907 15.4288 4.5339 0.0431

JOB |

Energies

Energy Value Units
SCF Done: -682.275679555 Eh
Zero-point correction 0.174184 Eh
Thermal correction to Energy 0.187388 Eh
Thermal correction to Enthalpy 0.188332 Eh
Thermal correction to Gibbs Free Energy 0.131967 Eh
Sum of electronic and zero-point Energies -682.101496 Eh
Sum of electronic and thermal Energies -682.088292 Eh
Sum of electronic and thermal Enthalpies -682.087348 Eh
Sum of electronic and thermal Free Energies -682.143713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3115 -3.7722 -0.7935 5.7834

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4382 -73.4729 -68.8858 -14.9057 -5.2046 0.2062

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