GENERAL INFO

Title: 000242301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146141
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: -798.652818830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0474 -1.5166 -2.4900 2.9159

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1946 -111.4347 -98.3315 -6.4709 8.6531 1.4211

JOB |

Energies

Energy Value Units
SCF Done: -798.652781370 Eh
Zero-point correction 0.221387 Eh
Thermal correction to Energy 0.237120 Eh
Thermal correction to Enthalpy 0.238064 Eh
Thermal correction to Gibbs Free Energy 0.175734 Eh
Sum of electronic and zero-point Energies -798.431395 Eh
Sum of electronic and thermal Energies -798.415662 Eh
Sum of electronic and thermal Enthalpies -798.414718 Eh
Sum of electronic and thermal Free Energies -798.477047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0347 -1.8272 2.2722 2.9159

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6456 -110.8332 -99.3966 5.1190 8.7866 -3.3993

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