GENERAL INFO

Title: 000258114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161251
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: -684.296851104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3343 1.2976 1.4214 2.3419

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4526 -100.0473 -87.6785 -8.9390 3.0564 -2.9865

JOB |

Energies

Energy Value Units
SCF Done: -684.296867271 Eh
Zero-point correction 0.193539 Eh
Thermal correction to Energy 0.204999 Eh
Thermal correction to Enthalpy 0.205944 Eh
Thermal correction to Gibbs Free Energy 0.155894 Eh
Sum of electronic and zero-point Energies -684.103328 Eh
Sum of electronic and thermal Energies -684.091868 Eh
Sum of electronic and thermal Enthalpies -684.090924 Eh
Sum of electronic and thermal Free Energies -684.140974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3245 1.3158 1.4138 2.3419

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6423 -99.7349 -87.5737 -9.4210 2.9681 -3.1226

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