GENERAL INFO

Title: 000037836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25272
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: -684.214545991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6155 3.7904 0.6801 4.1761

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0668 -99.2856 -87.1416 3.9075 2.9074 -1.2374

JOB |

Energies

Energy Value Units
SCF Done: -684.214551433 Eh
Zero-point correction 0.190921 Eh
Thermal correction to Energy 0.202806 Eh
Thermal correction to Enthalpy 0.203750 Eh
Thermal correction to Gibbs Free Energy 0.153009 Eh
Sum of electronic and zero-point Energies -684.023630 Eh
Sum of electronic and thermal Energies -684.011746 Eh
Sum of electronic and thermal Enthalpies -684.010801 Eh
Sum of electronic and thermal Free Energies -684.061543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6629 -3.7428 -0.8158 4.1761

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3483 -99.1755 -87.2309 -2.9219 -2.9631 -1.6703

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