GENERAL INFO

Title: 000274245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170035
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: -722.574437164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2147 0.0868 0.3507 1.2673

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7024 -93.4491 -86.5700 -0.2624 -2.2698 7.2416

JOB |

Energies

Energy Value Units
SCF Done: -722.574484072 Eh
Zero-point correction 0.212299 Eh
Thermal correction to Energy 0.224683 Eh
Thermal correction to Enthalpy 0.225627 Eh
Thermal correction to Gibbs Free Energy 0.174613 Eh
Sum of electronic and zero-point Energies -722.362185 Eh
Sum of electronic and thermal Energies -722.349801 Eh
Sum of electronic and thermal Enthalpies -722.348857 Eh
Sum of electronic and thermal Free Energies -722.399871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2588 0.0883 -0.1100 1.2667

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0394 -97.4682 -82.2466 -1.0976 -0.4054 2.9521

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