GENERAL INFO

Title: 000277968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177296
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: -607.028778559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2832 1.7431 0.6160 4.6651

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2303 -60.9722 -69.9636 1.2760 0.0160 -3.1467

JOB |

Energies

Energy Value Units
SCF Done: -607.028749727 Eh
Zero-point correction 0.171587 Eh
Thermal correction to Energy 0.182061 Eh
Thermal correction to Enthalpy 0.183005 Eh
Thermal correction to Gibbs Free Energy 0.134834 Eh
Sum of electronic and zero-point Energies -606.857162 Eh
Sum of electronic and thermal Energies -606.846689 Eh
Sum of electronic and thermal Enthalpies -606.845745 Eh
Sum of electronic and thermal Free Energies -606.893916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1738 -1.9629 -0.6998 4.6651

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1981 -60.9268 -70.2019 -2.4702 0.0535 -2.7677

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