GENERAL INFO

Title: 000270866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N2O3
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: -799.865150515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8688 -0.2922 -2.3418 6.3255

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6306 -103.9717 -97.1523 2.7311 -1.9323 1.1343

JOB |

Energies

Energy Value Units
SCF Done: -799.865133054 Eh
Zero-point correction 0.243740 Eh
Thermal correction to Energy 0.260566 Eh
Thermal correction to Enthalpy 0.261510 Eh
Thermal correction to Gibbs Free Energy 0.197485 Eh
Sum of electronic and zero-point Energies -799.621393 Eh
Sum of electronic and thermal Energies -799.604567 Eh
Sum of electronic and thermal Enthalpies -799.603623 Eh
Sum of electronic and thermal Free Energies -799.667648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7942 -2.5363 -0.0040 6.3250

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7475 -95.6071 -104.3224 -3.4014 -0.0798 -0.0274

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