GENERAL INFO

Title: 000048549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 2 O 3
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: -722.537370023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5268 0.5427 0.1716 0.7756

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7149 -81.6497 -96.9311 -0.0333 0.6363 3.7505

JOB |

Energies

Energy Value Units
SCF Done: -722.537360672 Eh
Zero-point correction 0.208330 Eh
Thermal correction to Energy 0.223386 Eh
Thermal correction to Enthalpy 0.224330 Eh
Thermal correction to Gibbs Free Energy 0.165063 Eh
Sum of electronic and zero-point Energies -722.329030 Eh
Sum of electronic and thermal Energies -722.313975 Eh
Sum of electronic and thermal Enthalpies -722.313030 Eh
Sum of electronic and thermal Free Energies -722.372298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6384 -0.4102 -0.1601 0.7755

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9910 -82.1950 -97.1258 -3.1906 -1.3896 3.0636

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