GENERAL INFO

Title: 000211147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8N2O
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: -569.859567079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2366 0.4381 0.3543 1.3589

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0290 -83.2742 -75.2572 6.9065 4.2327 -0.6110

JOB |

Energies

Energy Value Units
SCF Done: -569.859564623 Eh
Zero-point correction 0.159420 Eh
Thermal correction to Energy 0.169298 Eh
Thermal correction to Enthalpy 0.170242 Eh
Thermal correction to Gibbs Free Energy 0.123370 Eh
Sum of electronic and zero-point Energies -569.700145 Eh
Sum of electronic and thermal Energies -569.690267 Eh
Sum of electronic and thermal Enthalpies -569.689322 Eh
Sum of electronic and thermal Free Energies -569.736194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2279 -0.5787 0.0637 1.3589

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8771 -80.0902 -78.6350 -7.4405 1.6819 4.0954

Report data Creative Commons License
This HTML file Creative Commons License