GENERAL INFO

Title: 000294419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N2O3
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: -760.494473328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8252 3.0534 0.8645 9.3784

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9831 -93.6978 -92.1107 5.3622 -3.3299 2.5889

JOB |

Energies

Energy Value Units
SCF Done: -760.494475066 Eh
Zero-point correction 0.211545 Eh
Thermal correction to Energy 0.227546 Eh
Thermal correction to Enthalpy 0.228490 Eh
Thermal correction to Gibbs Free Energy 0.165412 Eh
Sum of electronic and zero-point Energies -760.282930 Eh
Sum of electronic and thermal Energies -760.266929 Eh
Sum of electronic and thermal Enthalpies -760.265985 Eh
Sum of electronic and thermal Free Energies -760.329063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8479 -2.9902 0.8521 9.3783

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7780 -94.5108 -91.0482 5.3896 1.5595 -1.4870

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