GENERAL INFO

Title: 000293044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190869
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: -760.505928659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4945 -0.5340 -0.2362 7.5172

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6944 -93.4644 -92.6335 3.9649 0.1543 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -760.505942540 Eh
Zero-point correction 0.214405 Eh
Thermal correction to Energy 0.229018 Eh
Thermal correction to Enthalpy 0.229962 Eh
Thermal correction to Gibbs Free Energy 0.171638 Eh
Sum of electronic and zero-point Energies -760.291538 Eh
Sum of electronic and thermal Energies -760.276925 Eh
Sum of electronic and thermal Enthalpies -760.275981 Eh
Sum of electronic and thermal Free Energies -760.334305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5056 -0.4193 0.0050 7.5173

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8318 -93.6340 -92.6374 -3.8392 0.0364 0.0202

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