GENERAL INFO

Title: 000191396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 N 6 O 1
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: -750.485579286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1973 0.5465 0.6107 0.8430

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1789 -97.3276 -87.2997 2.7003 4.0759 -3.2817

JOB |

Energies

Energy Value Units
SCF Done: -750.485592430 Eh
Zero-point correction 0.173635 Eh
Thermal correction to Energy 0.186215 Eh
Thermal correction to Enthalpy 0.187159 Eh
Thermal correction to Gibbs Free Energy 0.132267 Eh
Sum of electronic and zero-point Energies -750.311958 Eh
Sum of electronic and thermal Energies -750.299377 Eh
Sum of electronic and thermal Enthalpies -750.298433 Eh
Sum of electronic and thermal Free Energies -750.353325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2372 -0.6689 -0.4557 0.8434

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6839 -97.7831 -86.3902 -5.2678 -3.3072 -0.3082

Report data Creative Commons License
This HTML file Creative Commons License