GENERAL INFO

Title: 000205645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124630
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: -684.247622345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1136 3.6521 -3.3437 5.3838

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9634 -80.0065 -90.0009 4.7624 -15.2177 -1.5169

JOB |

Energies

Energy Value Units
SCF Done: -684.247621988 Eh
Zero-point correction 0.191062 Eh
Thermal correction to Energy 0.203677 Eh
Thermal correction to Enthalpy 0.204621 Eh
Thermal correction to Gibbs Free Energy 0.148983 Eh
Sum of electronic and zero-point Energies -684.056560 Eh
Sum of electronic and thermal Energies -684.043945 Eh
Sum of electronic and thermal Enthalpies -684.043001 Eh
Sum of electronic and thermal Free Energies -684.098639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4594 4.1155 2.4495 5.3839

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5519 -78.5283 -88.9925 -7.1776 -13.7451 0.9110

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