GENERAL INFO

Title: 000292656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180969
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: -760.482432439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9128 -2.2334 -2.6535 4.5292

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3825 -98.8633 -101.4023 7.4899 -3.8603 2.9552

JOB |

Energies

Energy Value Units
SCF Done: -760.482411273 Eh
Zero-point correction 0.213589 Eh
Thermal correction to Energy 0.229448 Eh
Thermal correction to Enthalpy 0.230392 Eh
Thermal correction to Gibbs Free Energy 0.168387 Eh
Sum of electronic and zero-point Energies -760.268822 Eh
Sum of electronic and thermal Energies -760.252964 Eh
Sum of electronic and thermal Enthalpies -760.252019 Eh
Sum of electronic and thermal Free Energies -760.314025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6651 -0.2566 -3.6529 4.5291

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5359 -103.6873 -98.9175 4.5511 -0.0549 1.3646

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