GENERAL INFO

Title: 000219348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6N2O
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: -568.555456314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7854 2.9399 -0.0084 9.2643

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1238 -76.7265 -77.5063 -0.2233 -0.0045 -0.0188

JOB |

Energies

Energy Value Units
SCF Done: -568.555456799 Eh
Zero-point correction 0.131018 Eh
Thermal correction to Energy 0.142615 Eh
Thermal correction to Enthalpy 0.143560 Eh
Thermal correction to Gibbs Free Energy 0.091837 Eh
Sum of electronic and zero-point Energies -568.424439 Eh
Sum of electronic and thermal Energies -568.412841 Eh
Sum of electronic and thermal Enthalpies -568.411897 Eh
Sum of electronic and thermal Free Energies -568.463620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8016 -2.8912 -0.0024 9.2643

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0919 -76.7426 -77.5064 0.5388 0.0095 -0.0182

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