GENERAL INFO

Title: 000224496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130974
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: -836.614631578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3860 -6.9314 0.3406 7.0769

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5569 -108.0817 -105.3164 -15.3275 -0.5384 4.0676

JOB |

Energies

Energy Value Units
SCF Done: -836.614633715 Eh
Zero-point correction 0.227340 Eh
Thermal correction to Energy 0.242801 Eh
Thermal correction to Enthalpy 0.243745 Eh
Thermal correction to Gibbs Free Energy 0.183579 Eh
Sum of electronic and zero-point Energies -836.387294 Eh
Sum of electronic and thermal Energies -836.371833 Eh
Sum of electronic and thermal Enthalpies -836.370888 Eh
Sum of electronic and thermal Free Energies -836.431055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2859 -6.9127 -0.8042 7.0771

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8798 -108.0772 -105.9289 14.4632 0.3572 -4.5149

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