GENERAL INFO

Title: 000259447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160229
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: -836.653701747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1325 4.6328 -3.9189 7.3415

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7121 -96.5001 -110.0802 -17.2323 10.2355 4.4453

JOB |

Energies

Energy Value Units
SCF Done: -836.653566963 Eh
Zero-point correction 0.229856 Eh
Thermal correction to Energy 0.244408 Eh
Thermal correction to Enthalpy 0.245353 Eh
Thermal correction to Gibbs Free Energy 0.187017 Eh
Sum of electronic and zero-point Energies -836.423711 Eh
Sum of electronic and thermal Energies -836.409159 Eh
Sum of electronic and thermal Enthalpies -836.408214 Eh
Sum of electronic and thermal Free Energies -836.466550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9940 -6.6509 0.8331 7.3411

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8093 -111.9240 -103.2209 23.4105 2.3146 4.3323

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