GENERAL INFO

Title: 000292854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N2O
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: -647.138340133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1444 0.2034 0.0289 3.1511

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4386 -95.4816 -92.8591 4.9681 0.4751 -0.3191

JOB |

Energies

Energy Value Units
SCF Done: -647.138364436 Eh
Zero-point correction 0.189790 Eh
Thermal correction to Energy 0.203468 Eh
Thermal correction to Enthalpy 0.204413 Eh
Thermal correction to Gibbs Free Energy 0.147858 Eh
Sum of electronic and zero-point Energies -646.948574 Eh
Sum of electronic and thermal Energies -646.934896 Eh
Sum of electronic and thermal Enthalpies -646.933952 Eh
Sum of electronic and thermal Free Energies -646.990507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1429 -0.2287 0.0021 3.1512

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0121 -95.4469 -92.8252 5.1987 -0.0009 0.1098

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