GENERAL INFO

Title: 000233815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138470
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: -684.302591751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2286 0.9368 1.4909 3.6775

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7479 -84.0744 -92.7994 -4.8668 7.8136 10.9147

JOB |

Energies

Energy Value Units
SCF Done: -684.302602092 Eh
Zero-point correction 0.192807 Eh
Thermal correction to Energy 0.204579 Eh
Thermal correction to Enthalpy 0.205523 Eh
Thermal correction to Gibbs Free Energy 0.154570 Eh
Sum of electronic and zero-point Energies -684.109795 Eh
Sum of electronic and thermal Energies -684.098023 Eh
Sum of electronic and thermal Enthalpies -684.097079 Eh
Sum of electronic and thermal Free Energies -684.148032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2040 1.2622 -1.2901 3.6773

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9521 -79.1172 -97.2768 2.7245 9.1370 -6.9639

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