GENERAL INFO

Title: 000252909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6N2O
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: -492.490218260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3567 0.9728 0.0000 4.4640

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0925 -58.8019 -65.9647 -4.3473 -0.0002 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -492.490218571 Eh
Zero-point correction 0.124512 Eh
Thermal correction to Energy 0.132228 Eh
Thermal correction to Enthalpy 0.133172 Eh
Thermal correction to Gibbs Free Energy 0.091947 Eh
Sum of electronic and zero-point Energies -492.365707 Eh
Sum of electronic and thermal Energies -492.357990 Eh
Sum of electronic and thermal Enthalpies -492.357046 Eh
Sum of electronic and thermal Free Energies -492.398271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3477 -1.0125 0.0000 4.4640

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7608 -58.7559 -65.9649 -4.2390 0.0000 0.0002

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