GENERAL INFO

Title: 000253659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N2O3
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: -836.600404452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0010 -4.1891 1.0724 4.4385

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9298 -106.2283 -100.7411 -17.4022 5.9162 -1.5917

JOB |

Energies

Energy Value Units
SCF Done: -836.600428347 Eh
Zero-point correction 0.224911 Eh
Thermal correction to Energy 0.241205 Eh
Thermal correction to Enthalpy 0.242150 Eh
Thermal correction to Gibbs Free Energy 0.179312 Eh
Sum of electronic and zero-point Energies -836.375518 Eh
Sum of electronic and thermal Energies -836.359223 Eh
Sum of electronic and thermal Enthalpies -836.358279 Eh
Sum of electronic and thermal Free Energies -836.421117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6784 4.0138 1.7691 4.4386

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2630 -104.7167 -105.2352 16.2957 5.8314 -4.3977

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