GENERAL INFO

Title: 000237962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10N2O2
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: -684.285445169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3417 2.6656 -1.4054 5.2850

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7835 -85.3670 -86.5641 -3.9529 -9.2240 -7.4793

JOB |

Energies

Energy Value Units
SCF Done: -684.285438242 Eh
Zero-point correction 0.192150 Eh
Thermal correction to Energy 0.204415 Eh
Thermal correction to Enthalpy 0.205359 Eh
Thermal correction to Gibbs Free Energy 0.150596 Eh
Sum of electronic and zero-point Energies -684.093288 Eh
Sum of electronic and thermal Energies -684.081023 Eh
Sum of electronic and thermal Enthalpies -684.080079 Eh
Sum of electronic and thermal Free Energies -684.134842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5631 -2.0340 -1.7242 5.2850

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5233 -88.5844 -84.0489 -6.8252 7.6217 7.8383

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