GENERAL INFO

Title: 000248581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150480
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: -684.257752144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3441 2.2638 -0.4593 3.2910

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0913 -82.6064 -92.1540 7.9736 0.0665 2.9618

JOB |

Energies

Energy Value Units
SCF Done: -684.257736592 Eh
Zero-point correction 0.191684 Eh
Thermal correction to Energy 0.204011 Eh
Thermal correction to Enthalpy 0.204955 Eh
Thermal correction to Gibbs Free Energy 0.153330 Eh
Sum of electronic and zero-point Energies -684.066053 Eh
Sum of electronic and thermal Energies -684.053726 Eh
Sum of electronic and thermal Enthalpies -684.052781 Eh
Sum of electronic and thermal Free Energies -684.104406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3015 -2.3363 0.2760 3.2911

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1447 -83.6401 -91.2309 -7.2032 -1.3410 4.7000

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