GENERAL INFO

Title: 000298471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187472
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: -607.879358636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8459 -3.0110 0.7734 3.6154

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3565 -82.2586 -84.2046 10.6412 8.3185 -2.9027

JOB |

Energies

Energy Value Units
SCF Done: -607.879375119 Eh
Zero-point correction 0.163776 Eh
Thermal correction to Energy 0.174585 Eh
Thermal correction to Enthalpy 0.175529 Eh
Thermal correction to Gibbs Free Energy 0.126024 Eh
Sum of electronic and zero-point Energies -607.715599 Eh
Sum of electronic and thermal Energies -607.704790 Eh
Sum of electronic and thermal Enthalpies -607.703846 Eh
Sum of electronic and thermal Free Energies -607.753351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8594 -2.2809 2.1005 3.6155

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7440 -86.7372 -81.8277 12.6026 0.8956 -2.7976

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