GENERAL INFO

Title: 000264153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163314
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: -684.268729385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2164 1.1497 -1.9019 3.9095

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8363 -85.0054 -92.5976 4.8695 10.0043 5.7264

JOB |

Energies

Energy Value Units
SCF Done: -684.268720605 Eh
Zero-point correction 0.189380 Eh
Thermal correction to Energy 0.202309 Eh
Thermal correction to Enthalpy 0.203253 Eh
Thermal correction to Gibbs Free Energy 0.148488 Eh
Sum of electronic and zero-point Energies -684.079341 Eh
Sum of electronic and thermal Energies -684.066411 Eh
Sum of electronic and thermal Enthalpies -684.065467 Eh
Sum of electronic and thermal Free Energies -684.120233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2214 0.9847 -1.9839 3.9093

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9894 -83.8735 -93.4330 6.1704 9.3075 4.8128

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