GENERAL INFO

Title: 000083250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 N 3 O 2
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: -585.995629139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4387 -0.3906 1.0339 5.5498

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6288 -79.8404 -67.9291 5.1443 1.6435 -2.9182

JOB |

Energies

Energy Value Units
SCF Done: -585.995637869 Eh
Zero-point correction 0.158544 Eh
Thermal correction to Energy 0.170156 Eh
Thermal correction to Enthalpy 0.171100 Eh
Thermal correction to Gibbs Free Energy 0.119993 Eh
Sum of electronic and zero-point Energies -585.837094 Eh
Sum of electronic and thermal Energies -585.825482 Eh
Sum of electronic and thermal Enthalpies -585.824538 Eh
Sum of electronic and thermal Free Energies -585.875644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4569 0.4441 0.9081 5.5497

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9518 -79.6821 -68.1920 4.8004 -1.7588 3.3891

Report data Creative Commons License
This HTML file Creative Commons License