GENERAL INFO

Title: 000224588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9N3O
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: -625.162495011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5994 -5.1503 0.0481 6.9052

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7095 -78.9958 -83.6735 -14.3543 0.0508 0.0700

JOB |

Energies

Energy Value Units
SCF Done: -625.162492034 Eh
Zero-point correction 0.174491 Eh
Thermal correction to Energy 0.186092 Eh
Thermal correction to Enthalpy 0.187037 Eh
Thermal correction to Gibbs Free Energy 0.136678 Eh
Sum of electronic and zero-point Energies -624.988001 Eh
Sum of electronic and thermal Energies -624.976400 Eh
Sum of electronic and thermal Enthalpies -624.975455 Eh
Sum of electronic and thermal Free Energies -625.025814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6400 5.1140 -0.0108 6.9052

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2241 -79.2685 -83.6726 14.2596 -0.0461 0.0126

Report data Creative Commons License
This HTML file Creative Commons License