GENERAL INFO

Title: 000256103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155850
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: -607.136055599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7920 -4.9952 4.3788 6.8802

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1795 -75.4783 -76.0349 4.9124 1.5000 4.2707

JOB |

Energies

Energy Value Units
SCF Done: -607.136059669 Eh
Zero-point correction 0.166438 Eh
Thermal correction to Energy 0.179850 Eh
Thermal correction to Enthalpy 0.180795 Eh
Thermal correction to Gibbs Free Energy 0.125005 Eh
Sum of electronic and zero-point Energies -606.969622 Eh
Sum of electronic and thermal Energies -606.956209 Eh
Sum of electronic and thermal Enthalpies -606.955265 Eh
Sum of electronic and thermal Free Energies -607.011055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7271 -6.6214 0.7133 6.8800

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8737 -78.3388 -71.4233 -1.8271 4.5574 0.7795

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