GENERAL INFO

Title: 000285568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10N2O3
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: -607.229289586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2794 -0.0230 -0.0119 1.2796

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8567 -80.3686 -68.2953 0.5542 -2.4840 0.0407

JOB |

Energies

Energy Value Units
SCF Done: -607.229289076 Eh
Zero-point correction 0.171922 Eh
Thermal correction to Energy 0.183744 Eh
Thermal correction to Enthalpy 0.184689 Eh
Thermal correction to Gibbs Free Energy 0.132678 Eh
Sum of electronic and zero-point Energies -607.057367 Eh
Sum of electronic and thermal Energies -607.045545 Eh
Sum of electronic and thermal Enthalpies -607.044600 Eh
Sum of electronic and thermal Free Energies -607.096611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2792 -0.0178 -0.0224 1.2796

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0592 -80.3713 -68.3365 0.5825 -2.5331 -0.1430

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