GENERAL INFO

Title: 000110477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 N 2 O 2
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: -684.249709021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2882 -3.4494 0.8511 9.9445

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8132 -88.4863 -83.0944 0.2397 1.7760 -3.2173

JOB |

Energies

Energy Value Units
SCF Done: -684.249689644 Eh
Zero-point correction 0.190673 Eh
Thermal correction to Energy 0.203095 Eh
Thermal correction to Enthalpy 0.204039 Eh
Thermal correction to Gibbs Free Energy 0.151938 Eh
Sum of electronic and zero-point Energies -684.059017 Eh
Sum of electronic and thermal Energies -684.046594 Eh
Sum of electronic and thermal Enthalpies -684.045650 Eh
Sum of electronic and thermal Free Energies -684.097751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2423 3.6093 0.6675 9.9445

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6838 -84.8914 -86.7189 0.4726 -2.4005 -4.4563

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