GENERAL INFO

Title: 000206766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123862
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: -760.572099228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8308 -2.2730 -2.0887 4.1884

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6190 -91.4009 -90.5342 8.2805 8.0850 3.9598

JOB |

Energies

Energy Value Units
SCF Done: -760.572098735 Eh
Zero-point correction 0.215145 Eh
Thermal correction to Energy 0.230001 Eh
Thermal correction to Enthalpy 0.230945 Eh
Thermal correction to Gibbs Free Energy 0.172435 Eh
Sum of electronic and zero-point Energies -760.356954 Eh
Sum of electronic and thermal Energies -760.342098 Eh
Sum of electronic and thermal Enthalpies -760.341153 Eh
Sum of electronic and thermal Free Energies -760.399663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9520 -2.9710 0.0139 4.1883

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4351 -87.8740 -94.8689 -11.5621 0.0523 0.0069

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