GENERAL INFO

Title: 000268607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8N2O
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: -645.896771221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1612 2.8321 0.2290 5.8916

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1884 -87.7938 -87.1763 8.4452 -0.6862 -3.5901

JOB |

Energies

Energy Value Units
SCF Done: -645.896775468 Eh
Zero-point correction 0.167892 Eh
Thermal correction to Energy 0.180234 Eh
Thermal correction to Enthalpy 0.181178 Eh
Thermal correction to Gibbs Free Energy 0.128652 Eh
Sum of electronic and zero-point Energies -645.728883 Eh
Sum of electronic and thermal Energies -645.716541 Eh
Sum of electronic and thermal Enthalpies -645.715597 Eh
Sum of electronic and thermal Free Energies -645.768123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2515 -2.6526 -0.3090 5.8915

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2380 -87.3952 -87.3713 -8.4881 0.3005 -3.6478

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