GENERAL INFO

Title: 000006838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 N 2 O 1
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: -647.083031344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2874 -3.7948 -1.4084 4.0580

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5891 -92.1751 -85.1862 -5.1247 3.2357 -2.7784

JOB |

Energies

Energy Value Units
SCF Done: -647.083032176 Eh
Zero-point correction 0.190172 Eh
Thermal correction to Energy 0.202351 Eh
Thermal correction to Enthalpy 0.203295 Eh
Thermal correction to Gibbs Free Energy 0.150584 Eh
Sum of electronic and zero-point Energies -646.892860 Eh
Sum of electronic and thermal Energies -646.880681 Eh
Sum of electronic and thermal Enthalpies -646.879737 Eh
Sum of electronic and thermal Free Energies -646.932448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4227 -4.0341 -0.1110 4.0577

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2852 -92.5226 -84.8314 4.2366 4.1844 -0.8910

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