GENERAL INFO

Title: 000298466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187482
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: -684.194637246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2885 -1.4681 1.4729 6.6234

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7072 -74.3162 -96.5075 5.4033 0.6573 -2.0495

JOB |

Energies

Energy Value Units
SCF Done: -684.194613658 Eh
Zero-point correction 0.190119 Eh
Thermal correction to Energy 0.202827 Eh
Thermal correction to Enthalpy 0.203772 Eh
Thermal correction to Gibbs Free Energy 0.150609 Eh
Sum of electronic and zero-point Energies -684.004495 Eh
Sum of electronic and thermal Energies -683.991786 Eh
Sum of electronic and thermal Enthalpies -683.990842 Eh
Sum of electronic and thermal Free Energies -684.044005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3544 0.8554 -1.6617 6.6235

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7916 -74.0826 -96.1772 -4.4154 -0.3140 -3.9576

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