GENERAL INFO

Title: 000247649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N2O3
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: -722.464254337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0523 1.0137 2.1165 3.1176

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2909 -99.2872 -85.7590 -2.6698 6.0501 -1.0605

JOB |

Energies

Energy Value Units
SCF Done: -722.464255381 Eh
Zero-point correction 0.210349 Eh
Thermal correction to Energy 0.223497 Eh
Thermal correction to Enthalpy 0.224441 Eh
Thermal correction to Gibbs Free Energy 0.170490 Eh
Sum of electronic and zero-point Energies -722.253906 Eh
Sum of electronic and thermal Energies -722.240758 Eh
Sum of electronic and thermal Enthalpies -722.239814 Eh
Sum of electronic and thermal Free Energies -722.293765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0530 -1.1371 -2.0525 3.1178

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7710 -99.5104 -85.7718 2.0581 -6.2816 -0.4196

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