GENERAL INFO

Title: 000230481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8N2O
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: -607.869669647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2894 1.4538 -0.0007 7.4329

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6918 -73.2380 -83.2178 -17.7321 0.0074 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -607.869684209 Eh
Zero-point correction 0.162464 Eh
Thermal correction to Energy 0.173863 Eh
Thermal correction to Enthalpy 0.174807 Eh
Thermal correction to Gibbs Free Energy 0.124963 Eh
Sum of electronic and zero-point Energies -607.707220 Eh
Sum of electronic and thermal Energies -607.695821 Eh
Sum of electronic and thermal Enthalpies -607.694877 Eh
Sum of electronic and thermal Free Energies -607.744722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2526 1.6265 -0.0007 7.4328

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3336 -74.0734 -83.2180 -18.3469 0.0066 -0.0003

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