GENERAL INFO

Title: 000281788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10N2O3
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: -759.362048771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9118 -1.8590 1.5806 4.6104

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4318 -94.8725 -97.6950 14.8544 -7.3003 3.2673

JOB |

Energies

Energy Value Units
SCF Done: -759.362038614 Eh
Zero-point correction 0.191326 Eh
Thermal correction to Energy 0.206925 Eh
Thermal correction to Enthalpy 0.207869 Eh
Thermal correction to Gibbs Free Energy 0.147455 Eh
Sum of electronic and zero-point Energies -759.170712 Eh
Sum of electronic and thermal Energies -759.155114 Eh
Sum of electronic and thermal Enthalpies -759.154170 Eh
Sum of electronic and thermal Free Energies -759.214584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8051 -2.3030 1.2126 4.6101

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7251 -93.9674 -96.3696 17.8264 -4.7336 3.1360

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