GENERAL INFO

Title: 000281780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N2O3
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: -798.610969519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8877 0.6851 -0.0988 4.9365

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8377 -95.2176 -102.2526 -3.9360 1.0141 0.0737

JOB |

Energies

Energy Value Units
SCF Done: -798.611015782 Eh
Zero-point correction 0.219976 Eh
Thermal correction to Energy 0.236772 Eh
Thermal correction to Enthalpy 0.237716 Eh
Thermal correction to Gibbs Free Energy 0.174965 Eh
Sum of electronic and zero-point Energies -798.391040 Eh
Sum of electronic and thermal Energies -798.374243 Eh
Sum of electronic and thermal Enthalpies -798.373299 Eh
Sum of electronic and thermal Free Energies -798.436051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9361 0.0297 0.0052 4.9362

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6885 -95.9568 -102.2916 -1.5837 -0.0682 -0.0968

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