GENERAL INFO

Title: 000296610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189637
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: -684.214353050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4829 -1.1117 0.1459 4.6210

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9665 -94.3252 -88.1431 -3.9123 9.3546 -4.4797

JOB |

Energies

Energy Value Units
SCF Done: -684.214338136 Eh
Zero-point correction 0.190287 Eh
Thermal correction to Energy 0.203121 Eh
Thermal correction to Enthalpy 0.204065 Eh
Thermal correction to Gibbs Free Energy 0.150073 Eh
Sum of electronic and zero-point Energies -684.024051 Eh
Sum of electronic and thermal Energies -684.011217 Eh
Sum of electronic and thermal Enthalpies -684.010273 Eh
Sum of electronic and thermal Free Energies -684.064265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5122 -0.7906 0.6095 4.6213

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1161 -95.7064 -88.3575 3.6294 7.3516 3.0082

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